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CAS 936940-61-3 1-(1-methyl-1H-pyrazol-4-yl)propan-1-amine molecular structure lightbox
CAS RN: 936940-61-3

1-(1-methyl-1H-pyrazol-4-yl)propan-1-amine

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936940-61-3 / 1-(1-methylpyrazol-4-yl)propan-1-amine

1-(1-methyl-1H-pyrazol-4-yl)propan-1-amine | DTXSID201265057 | RefChem:555697

Standard CAS: 936940-61-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
936940-61-3
Multi CAS
No
Molecular Formula
C7H13N3
Molecular Weight
139.200000
Exact Mass
139.110947
SMILES
CCC(C1=CN(N=C1)C)N
InChI
InChI=1S/C7H13N3/c1-3-7(8)6-4-9-10(2)5-6/h4-5,7H,3,8H2,1-2H3
InChIKey
VVWSKQUHMPDXEV-UHFFFAOYSA-N
Synonyms
1-(1-methyl-1H-pyrazol-4-yl)propan-1-amine DTXSID201265057 RefChem:555697 DTXCID701695720 alpha-Ethyl-1-methyl-1H-pyrazole-4-methanamine

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.43
TPSA
43.84

LogP / Solubility

WLOGP
0.83
MLOGP
0.72
Consensus LogP
0.52
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.49
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)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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