1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide

C20H19ClN4O3 — CID 1027712

IUPAC1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCOc1ccc(OC)c(C=NNC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C20H19ClN4O3/c1-27-17-7-8-19(28-2)15(11-17)12-22-23-20(26)18-9-10-25(24-18)13-14-3-5-16(21)6-4-14/h3-12H,13H2,1-2H3,(H,23,26)
InChIKeyRUGAGUGIONZSCW-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.37
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide

1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 1027712) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID1027712
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCOc1ccc(OC)c(C=NNC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C20H19ClN4O3/c1-27-17-7-8-19(28-2)15(11-17)12-22-23-20(26)18-9-10-25(24-18)13-14-3-5-16(21)6-4-14/h3-12H,13H2,1-2H3,(H,23,26)
InChIKeyRUGAGUGIONZSCW-UHFFFAOYSA-N
XLogP3.37
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1364724
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858163
1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3584392
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 135411633
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499644
2-(4-chlorophenyl)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6300942
1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide
CID 1027705
4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
CID 1275461
1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1275389
1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide
CID 4145229
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 135411642
2,4-dichloro-N-[(2,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3623191

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide (CID 1027712) is 1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide is COc1ccc(OC)c(C=NNC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is RUGAGUGIONZSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-27-17-7-8-19(28-2)15(11-17)12-22-23-20(26)18-9-10-25(24-18)13-14-3-5-16(21)6-4-14/h3-12H,13H2,1-2H3,(H,23,26).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 1027712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).