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CAS 1555820-10-4 5-Iodo-3-methyl-1H-pyrazole molecular structure lightbox
CAS RN: 1555820-10-4

5-Iodo-3-methyl-1H-pyrazole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251021 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1555820-10-4
  • Purity/Analytical Methods: >99.0%
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1555820-10-4 / 3-iodo-5-methyl-1H-pyrazole

Standard CAS: 1555820-10-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1555820-10-4
Multi CAS
No
Molecular Formula
C4H5IN2
Molecular Weight
208.000000
Exact Mass
207.949750
SMILES
CC1=CC(=NN1)I
InChI
InChI=1S/C4H5IN2/c1-3-2-4(5)7-6-3/h2H,1H3,(H,6,7)
InChIKey
SOPCMQAOTNXTBK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
5
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.04
TPSA
28.68

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
1.3
Consensus LogP
1.26
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately 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)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
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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