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CAS 1000896-88-7 5-isobutyl-1H-pyrazol-3-amine(SALTDATA: FREE) molecular structure lightbox
CAS RN: 1000896-88-7

5-isobutyl-1H-pyrazol-3-amine(SALTDATA: FREE)

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  • Product code: starshine_CAS1000896-88-7
  • Purity/Analytical Methods: >99.0%
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1000896-88-7 / 5-(2-methylpropyl)-1H-pyrazol-3-amine

1000896-88-7 | 3-(2-methylpropyl)-1H-pyrazol-5-amine | RefChem:491227

Standard CAS: 1000896-88-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000896-88-7
Multi CAS
No
Molecular Formula
C7H13N3
Molecular Weight
139.200000
Exact Mass
139.110947
SMILES
CC(C)CC1=CC(=NN1)N
InChI
InChI=1S/C7H13N3/c1-5(2)3-6-4-7(8)10-9-6/h4-5H,3H2,1-2H3,(H3,8,9,10)
InChIKey
QDBRDMCFYCUCPL-UHFFFAOYSA-N
Synonyms
1000896-88-7 3-(2-methylpropyl)-1H-pyrazol-5-amine RefChem:491227 819-121-2 5-Isobutyl-1H-pyrazol-3-amine

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
41.54
TPSA
54.7

LogP / Solubility

WLOGP
1.19
MLOGP
1.04
XLogP3
1.5
Consensus LogP
1.24
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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