(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide

C19H14ClN5O — CID 17373579

IUPAC(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)NCc1ccncc1
InChIInChI=1S/C19H14ClN5O/c20-17-3-1-14(2-4-17)18-16(12-24-25-18)9-15(10-21)19(26)23-11-13-5-7-22-8-6-13/h1-9,12H,11H2,(H,23,26)(H,24,25)/b15-9-
InChIKeyVKLZECNJOFAGTI-DHDCSXOGSA-N
MW363.81 g/mol
LogP3.35
Rot. Bonds5

About (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide

(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 17373579) has the molecular formula C19H14ClN5O and a molecular weight of 363.81 g/mol. Its IUPAC name is (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID17373579
Molecular FormulaC19H14ClN5O
Molecular Weight363.81 g/mol
Exact Mass363.09
IUPAC Name(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)NCc1ccncc1
InChIInChI=1S/C19H14ClN5O/c20-17-3-1-14(2-4-17)18-16(12-24-25-18)9-15(10-21)19(26)23-11-13-5-7-22-8-6-13/h1-9,12H,11H2,(H,23,26)(H,24,25)/b15-9-
InChIKeyVKLZECNJOFAGTI-DHDCSXOGSA-N
XLogP3.35
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 17373579) is (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide is N#C/C(=C/c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)NCc1ccncc1.
What is the InChIKey of (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is VKLZECNJOFAGTI-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H14ClN5O/c20-17-3-1-14(2-4-17)18-16(12-24-25-18)9-15(10-21)19(26)23-11-13-5-7-22-8-6-13/h1-9,12H,11H2,(H,23,26)(H,24,25)/b15-9-.
What are the key properties of (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide?
(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 363.81 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 17373579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).