(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide

C16H13ClN4O — CID 840933

IUPAC(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide
SMILESN#C/C(=C\c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)NC1CC1
InChIInChI=1S/C16H13ClN4O/c17-13-3-1-10(2-4-13)15-12(9-19-21-15)7-11(8-18)16(22)20-14-5-6-14/h1-4,7,9,14H,5-6H2,(H,19,21)(H,20,22)/b11-7+
InChIKeyRPFPIMXKLVGQNS-YRNVUSSQSA-N
MW312.76 g/mol
LogP2.92
Rot. Bonds4

About (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide

(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide (PubChem CID 840933) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide
PubChem CID840933
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide
SMILESN#C/C(=C\c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)NC1CC1
InChIInChI=1S/C16H13ClN4O/c17-13-3-1-10(2-4-13)15-12(9-19-21-15)7-11(8-18)16(22)20-14-5-6-14/h1-4,7,9,14H,5-6H2,(H,19,21)(H,20,22)/b11-7+
InChIKeyRPFPIMXKLVGQNS-YRNVUSSQSA-N
XLogP2.92
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide (CID 840933) is (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide is N#C/C(=C\c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)NC1CC1.
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide?
The InChIKey is RPFPIMXKLVGQNS-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H13ClN4O/c17-13-3-1-10(2-4-13)15-12(9-19-21-15)7-11(8-18)16(22)20-14-5-6-14/h1-4,7,9,14H,5-6H2,(H,19,21)(H,20,22)/b11-7+.
What are the key properties of (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide?
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide has a molecular weight of 312.76 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-cyclopropylprop-2-enamide is sourced from PubChem (CID 840933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).