CAS RN: 1018663-45-0
1,4,5,6-TETRAHYDRO-CYCLOPENTAPYRAZOLE-3-CARBALDEHYDE
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- Product code: starshine_CAS1018663-45-0
- Purity/Analytical Methods: >99.0%
1018663-45-0 / 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbaldehyde
1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carbaldehyde | 1,4,5,6-Tetrahydro-cyclopentapyrazole-3-carbaldehyde, dimer | 1,4,5,6-TETRAHYDRO-CYCLOPENTAPYRAZOLE-3-CARBALDEHYDE
Basic Information
CAS
1018663-45-0
Multi CAS
No
Molecular Formula
C7H8N2O
Molecular Weight
136.150000
Exact Mass
136.063663
SMILES
C1CC2=C(C1)NN=C2C=O
InChI
InChI=1S/C7H8N2O/c10-4-7-5-2-1-3-6(5)8-9-7/h4H,1-3H2,(H,8,9)
InChIKey
OARNCDPKZBAFOW-UHFFFAOYSA-N
Synonyms
1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carbaldehyde
1,4,5,6-Tetrahydro-cyclopentapyrazole-3-carbaldehyde, dimer
1,4,5,6-TETRAHYDRO-CYCLOPENTAPYRAZOLE-3-CARBALDEHYDE
1H,4H,5H,6H-CYCLOPENTA[C]PYRAZOLE-3-CARBALDEHYDE
3-Cyclopentapyrazolecarboxaldehyde, 1,4,5,6-tetrahydro-
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36
TPSA
45.75
LogP / Solubility
WLOGP
0.71
MLOGP
0.62
XLogP3
0.7
Consensus LogP
0.68
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.26
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)
-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
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