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CAS 153687-35-5 1-(4-Methoxy-benzyl)-1H-pyrazole-4-carbaldehyde molecular structure lightbox
CAS RN: 153687-35-5

1-(4-Methoxy-benzyl)-1H-pyrazole-4-carbaldehyde

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3 package records0 with current stock1 grade group
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Batchno.20260319 100mg Out of stock Inquiry
Batchno.20260110 1g Out of stock Inquiry
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  • Product code: starshine_CAS153687-35-5
  • Purity/Analytical Methods: >99.0%
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153687-35-5 / 1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde

Standard CAS: 153687-35-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153687-35-5
Multi CAS
No
Molecular Formula
C12H12N2O2
Molecular Weight
216.240000
Exact Mass
216.089878
SMILES
COC1=CC=C(C=C1)CN2C=C(C=N2)C=O
InChI
InChI=1S/C12H12N2O2/c1-16-12-4-2-10(3-5-12)7-14-8-11(9-15)6-13-14/h2-6,8-9H,7H2,1H3
InChIKey
HHSVPEKERHITDE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
59.71
TPSA
44.12

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
1.3
Consensus LogP
1.53
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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