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CAS 1227241-53-3 4-chloro-1,3-diMethyl-1H-pyrazole-5-carbaldehyde molecular structure lightbox
CAS RN: 1227241-53-3

4-chloro-1,3-diMethyl-1H-pyrazole-5-carbaldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260422 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1227241-53-3
  • Purity/Analytical Methods: >99.0%
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1227241-53-3 / 4-chloro-1,3-dimethylpyrazole-5-carbaldehyde

Standard CAS: 1227241-53-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1227241-53-3
Multi CAS
No
Molecular Formula
C6H7ClN2O
Molecular Weight
158.580000
Exact Mass
158.024691
SMILES
CC1=NN(C(=C1Cl)C=O)C
InChI
InChI=1S/C6H7ClN2O/c1-4-6(7)5(3-10)9(2)8-4/h3H,1-2H3
InChIKey
JVYPCHJPARKYPI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
38.34
TPSA
34.89

LogP / Solubility

WLOGP
1.19
MLOGP
1.05
XLogP3
1.1
Consensus LogP
1.11
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
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)
-2.84

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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