N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide

C21H16ClN5O — CID 2401258

IUPACN-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=NNC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C21H16ClN5O/c1-14-17(20(22)27(26-14)16-8-3-2-4-9-16)13-23-25-21(28)19-12-11-15-7-5-6-10-18(15)24-19/h2-13H,1H3,(H,25,28)
InChIKeyJRCPDRVZUJWUOY-UHFFFAOYSA-N
MW389.85 g/mol
LogP4.15
Rot. Bonds4

About N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide

N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide (PubChem CID 2401258) has the molecular formula C21H16ClN5O and a molecular weight of 389.85 g/mol. Its IUPAC name is N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide
PubChem CID2401258
Molecular FormulaC21H16ClN5O
Molecular Weight389.85 g/mol
Exact Mass389.10
IUPAC NameN-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=NNC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C21H16ClN5O/c1-14-17(20(22)27(26-14)16-8-3-2-4-9-16)13-23-25-21(28)19-12-11-15-7-5-6-10-18(15)24-19/h2-13H,1H3,(H,25,28)
InChIKeyJRCPDRVZUJWUOY-UHFFFAOYSA-N
XLogP4.15
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 54.15
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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Related Compounds

2-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 1079704
4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 6871391
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 2715146
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 920401
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9025931
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 6884361
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-methylpyrazole-3-carboxamide
CID 920272
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-indole-3-carboxamide
CID 8901554
N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 8005059
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 5438565
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6070242
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 6907935

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide?
The IUPAC name of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide (CID 2401258) is N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide.
What is the SMILES notation for N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide?
The canonical SMILES for N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1C=NNC(=O)c1ccc2ccccc2n1.
What is the InChIKey of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide?
The InChIKey is JRCPDRVZUJWUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O/c1-14-17(20(22)27(26-14)16-8-3-2-4-9-16)13-23-25-21(28)19-12-11-15-7-5-6-10-18(15)24-19/h2-13H,1H3,(H,25,28).
What are the key properties of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide?
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide has a molecular weight of 389.85 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide is sourced from PubChem (CID 2401258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).