N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide

C17H14ClN5O — CID 6862552

IUPACN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIInChI=1S/C17H14ClN5O/c1-12-15(11-20-21-17(24)13-6-5-9-19-10-13)16(18)23(22-12)14-7-3-2-4-8-14/h2-11H,1H3,(H,21,24)/b20-11+
InChIKeyRNPPIUHNBGNDMZ-RGVLZGJSSA-N
MW339.79 g/mol
LogP2.99
Rot. Bonds4

About N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide (PubChem CID 6862552) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide
PubChem CID6862552
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIInChI=1S/C17H14ClN5O/c1-12-15(11-20-21-17(24)13-6-5-9-19-10-13)16(18)23(22-12)14-7-3-2-4-8-14/h2-11H,1H3,(H,21,24)/b20-11+
InChIKeyRNPPIUHNBGNDMZ-RGVLZGJSSA-N
XLogP2.99
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide (CID 6862552) is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1cccnc1.
What is the InChIKey of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is RNPPIUHNBGNDMZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H14ClN5O/c1-12-15(11-20-21-17(24)13-6-5-9-19-10-13)16(18)23(22-12)14-7-3-2-4-8-14/h2-11H,1H3,(H,21,24)/b20-11+.
What are the key properties of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide?
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 339.79 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 6862552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).