2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-N-cyanobenzamide

C23H16ClN5O2 — CID 135355168

IUPAC2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-N-cyanobenzamide
SMILESCn1cc(-c2cnn(-c3ccccc3C(=O)NC#N)c2)c(-c2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C23H16ClN5O2/c1-28-13-20(19(10-22(28)30)15-6-8-17(24)9-7-15)16-11-27-29(12-16)21-5-3-2-4-18(21)23(31)26-14-25/h2-13H,1H3,(H,26,31)
InChIKeyQYGRPFFEZAEKDO-UHFFFAOYSA-N
MW429.87 g/mol
LogP3.77
Rot. Bonds4

About 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-N-cyanobenzamide

2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-N-cyanobenzamide (PubChem CID 135355168) has the molecular formula C23H16ClN5O2 and a molecular weight of 429.87 g/mol. Its IUPAC name is 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-N-cyanobenzamide.

Molecular Properties

Compound Name2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-N-cyanobenzamide
PubChem CID135355168
Molecular FormulaC23H16ClN5O2
Molecular Weight429.87 g/mol
Exact Mass429.10
IUPAC Name2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-N-cyanobenzamide
SMILESCn1cc(-c2cnn(-c3ccccc3C(=O)NC#N)c2)c(-c2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C23H16ClN5O2/c1-28-13-20(19(10-22(28)30)15-6-8-17(24)9-7-15)16-11-27-29(12-16)21-5-3-2-4-18(21)23(31)26-14-25/h2-13H,1H3,(H,26,31)
InChIKeyQYGRPFFEZAEKDO-UHFFFAOYSA-N
XLogP3.77
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-N-cyanobenzamide?
The IUPAC name of 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-N-cyanobenzamide (CID 135355168) is 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-N-cyanobenzamide.
What is the SMILES notation for 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-N-cyanobenzamide?
The canonical SMILES for 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-N-cyanobenzamide is Cn1cc(-c2cnn(-c3ccccc3C(=O)NC#N)c2)c(-c2ccc(Cl)cc2)cc1=O.
What is the InChIKey of 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-N-cyanobenzamide?
The InChIKey is QYGRPFFEZAEKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O2/c1-28-13-20(19(10-22(28)30)15-6-8-17(24)9-7-15)16-11-27-29(12-16)21-5-3-2-4-18(21)23(31)26-14-25/h2-13H,1H3,(H,26,31).
What are the key properties of 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-N-cyanobenzamide?
2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-N-cyanobenzamide has a molecular weight of 429.87 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chlorophenyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-N-cyanobenzamide is sourced from PubChem (CID 135355168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).