2-[1-(4-cyanophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide

C19H20N6O — CID 176713764

IUPAC2-[1-(4-cyanophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide
SMILESCC(C(=O)/N=C(N)/C=C(\N)C1CC1)c1cnn(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C19H20N6O/c1-12(19(26)24-18(22)8-17(21)14-4-5-14)15-10-23-25(11-15)16-6-2-13(9-20)3-7-16/h2-3,6-8,10-12,14H,4-5,21H2,1H3,(H2,22,24,26)/b17-8-
InChIKeyGHKYMJRBAWPLKK-IUXPMGMMSA-N
MW348.41 g/mol
LogP1.98
Rot. Bonds5

About 2-[1-(4-cyanophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide

2-[1-(4-cyanophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide (PubChem CID 176713764) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide
PubChem CID176713764
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name2-[1-(4-cyanophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide
SMILESCC(C(=O)/N=C(N)/C=C(\N)C1CC1)c1cnn(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C19H20N6O/c1-12(19(26)24-18(22)8-17(21)14-4-5-14)15-10-23-25(11-15)16-6-2-13(9-20)3-7-16/h2-3,6-8,10-12,14H,4-5,21H2,1H3,(H2,22,24,26)/b17-8-
InChIKeyGHKYMJRBAWPLKK-IUXPMGMMSA-N
XLogP1.98
TPSA123.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide?
The IUPAC name of 2-[1-(4-cyanophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide (CID 176713764) is 2-[1-(4-cyanophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide.
What is the SMILES notation for 2-[1-(4-cyanophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide?
The canonical SMILES for 2-[1-(4-cyanophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide is CC(C(=O)/N=C(N)/C=C(\N)C1CC1)c1cnn(-c2ccc(C#N)cc2)c1.
What is the InChIKey of 2-[1-(4-cyanophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide?
The InChIKey is GHKYMJRBAWPLKK-IUXPMGMMSA-N. The full InChI is InChI=1S/C19H20N6O/c1-12(19(26)24-18(22)8-17(21)14-4-5-14)15-10-23-25(11-15)16-6-2-13(9-20)3-7-16/h2-3,6-8,10-12,14H,4-5,21H2,1H3,(H2,22,24,26)/b17-8-.
What are the key properties of 2-[1-(4-cyanophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide?
2-[1-(4-cyanophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide has a molecular weight of 348.41 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanophenyl)pyrazol-4-yl]-N-[(Z)-1,3-diamino-3-cyclopropylprop-2-enylidene]propanamide is sourced from PubChem (CID 176713764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).