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

C18H15ClN4O3 — CID 147270484

IUPAC5-[(3-chlorophenyl)methyl]-3-[(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(/N=C/c2ccc(O)cc2O)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C18H15ClN4O3/c19-12-3-1-2-10(6-12)7-14-16(17(20)26)18(23-22-14)21-9-11-4-5-13(24)8-15(11)25/h1-6,8-9,24-25H,7H2,(H2,20,26)(H,22,23)/b21-9+
InChIKeyCQHXIORITYFUNY-ZVBGSRNCSA-N
MW370.80 g/mol
LogP2.91
Rot. Bonds5

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

5-[(3-chlorophenyl)methyl]-3-[(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide (PubChem CID 147270484) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
PubChem CID147270484
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(/N=C/c2ccc(O)cc2O)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C18H15ClN4O3/c19-12-3-1-2-10(6-12)7-14-16(17(20)26)18(23-22-14)21-9-11-4-5-13(24)8-15(11)25/h1-6,8-9,24-25H,7H2,(H2,20,26)(H,22,23)/b21-9+
InChIKeyCQHXIORITYFUNY-ZVBGSRNCSA-N
XLogP2.91
TPSA124.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide (CID 147270484) is 5-[(3-chlorophenyl)methyl]-3-[(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide is NC(=O)c1c(/N=C/c2ccc(O)cc2O)n[nH]c1Cc1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The InChIKey is CQHXIORITYFUNY-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c19-12-3-1-2-10(6-12)7-14-16(17(20)26)18(23-22-14)21-9-11-4-5-13(24)8-15(11)25/h1-6,8-9,24-25H,7H2,(H2,20,26)(H,22,23)/b21-9+.
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
5-[(3-chlorophenyl)methyl]-3-[(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide has a molecular weight of 370.80 g/mol, XLogP of 2.91, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 147270484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).