5-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide

C18H14ClFN4O2 — CID 158239078

IUPAC5-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(/N=C/c2ccc(O)cc2)n[nH]c1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14ClFN4O2/c19-13-7-11(3-6-14(13)20)8-15-16(17(21)26)18(24-23-15)22-9-10-1-4-12(25)5-2-10/h1-7,9,25H,8H2,(H2,21,26)(H,23,24)/b22-9+
InChIKeyGFIBJYDCLJIHAZ-LSFURLLWSA-N
MW372.79 g/mol
LogP3.35
Rot. Bonds5

About 5-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide

5-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide (PubChem CID 158239078) has the molecular formula C18H14ClFN4O2 and a molecular weight of 372.79 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
PubChem CID158239078
Molecular FormulaC18H14ClFN4O2
Molecular Weight372.79 g/mol
Exact Mass372.08
IUPAC Name5-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(/N=C/c2ccc(O)cc2)n[nH]c1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14ClFN4O2/c19-13-7-11(3-6-14(13)20)8-15-16(17(21)26)18(24-23-15)22-9-10-1-4-12(25)5-2-10/h1-7,9,25H,8H2,(H2,21,26)(H,23,24)/b22-9+
InChIKeyGFIBJYDCLJIHAZ-LSFURLLWSA-N
XLogP3.35
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-chloro-4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide (CID 158239078) is 5-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide is NC(=O)c1c(/N=C/c2ccc(O)cc2)n[nH]c1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The InChIKey is GFIBJYDCLJIHAZ-LSFURLLWSA-N. The full InChI is InChI=1S/C18H14ClFN4O2/c19-13-7-11(3-6-14(13)20)8-15-16(17(21)26)18(24-23-15)22-9-10-1-4-12(25)5-2-10/h1-7,9,25H,8H2,(H2,21,26)(H,23,24)/b22-9+.
What are the key properties of 5-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
5-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide has a molecular weight of 372.79 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 158239078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).