1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide

C21H15Cl2N5O — CID 4145229

IUPAC1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cc2ccccc2nc1Cl)c1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H15Cl2N5O/c22-17-7-5-14(6-8-17)13-28-10-9-19(27-28)21(29)26-24-12-16-11-15-3-1-2-4-18(15)25-20(16)23/h1-12H,13H2,(H,26,29)
InChIKeyWDVHYMMNJKLKIC-UHFFFAOYSA-N
MW424.29 g/mol
LogP4.55
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide

1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 4145229) has the molecular formula C21H15Cl2N5O and a molecular weight of 424.29 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide
PubChem CID4145229
Molecular FormulaC21H15Cl2N5O
Molecular Weight424.29 g/mol
Exact Mass423.07
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cc2ccccc2nc1Cl)c1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H15Cl2N5O/c22-17-7-5-14(6-8-17)13-28-10-9-19(27-28)21(29)26-24-12-16-11-15-3-1-2-4-18(15)25-20(16)23/h1-12H,13H2,(H,26,29)
InChIKeyWDVHYMMNJKLKIC-UHFFFAOYSA-N
XLogP4.55
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1364724
1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1027712
1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide
CID 1268464
N-[(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 1274642
1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide
CID 1027705
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499644
1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3584392
N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 136858172
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
CID 135411501
1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268541
N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 92648489
1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273633

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide (CID 4145229) is 1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide is O=C(NN=Cc1cc2ccccc2nc1Cl)c1ccn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is WDVHYMMNJKLKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O/c22-17-7-5-14(6-8-17)13-28-10-9-19(27-28)21(29)26-24-12-16-11-15-3-1-2-4-18(15)25-20(16)23/h1-12H,13H2,(H,26,29).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 424.29 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 4145229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).