CAS RN: 1613191-73-3
prop-2-en-1-yl3,5-diamino-1H-pyrazole-4-carboxylate
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1613191-73-3
- Purity/Analytical Methods: >99.0%
1613191-73-3 / prop-2-enyl 3,5-diamino-1H-pyrazole-4-carboxylate
Basic Information
CAS
1613191-73-3
Multi CAS
No
Molecular Formula
C7H10N4O2
Molecular Weight
182.180000
Exact Mass
182.080376
SMILES
C=CCOC(=O)C1=C(NN=C1N)N
InChI
InChI=1S/C7H10N4O2/c1-2-3-13-7(12)4-5(8)10-11-6(4)9/h2H,1,3H2,(H5,8,9,10,11)
InChIKey
QPTWDVFFLRWIAM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
47.89
TPSA
107.02
LogP / Solubility
WLOGP
-0.08
MLOGP
-0.08
XLogP3
0.6
Consensus LogP
0.15
Log S (ESOL)
-1
Class (ESOL)
Soluble
Log S (Ali)
-0.99
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.14
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.89
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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