1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide

C25H19Cl2FN4O3 — CID 137091079

IUPAC1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nn(-c3ccc(F)c(Cl)c3)c(-c3ccc(Cl)cc3)c2C)ccc1O
InChIInChI=1S/C25H19Cl2FN4O3/c1-14-23(25(34)30-29-13-15-3-10-21(33)22(11-15)35-2)31-32(18-8-9-20(28)19(27)12-18)24(14)16-4-6-17(26)7-5-16/h3-13,33H,1-2H3,(H,30,34)/b29-13+
InChIKeyBVRHFKOWZPGLQA-VFLNYLIXSA-N
MW513.36 g/mol
LogP5.77
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide

1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide (PubChem CID 137091079) has the molecular formula C25H19Cl2FN4O3 and a molecular weight of 513.36 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
PubChem CID137091079
Molecular FormulaC25H19Cl2FN4O3
Molecular Weight513.36 g/mol
Exact Mass512.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nn(-c3ccc(F)c(Cl)c3)c(-c3ccc(Cl)cc3)c2C)ccc1O
InChIInChI=1S/C25H19Cl2FN4O3/c1-14-23(25(34)30-29-13-15-3-10-21(33)22(11-15)35-2)31-32(18-8-9-20(28)19(27)12-18)24(14)16-4-6-17(26)7-5-16/h3-13,33H,1-2H3,(H,30,34)/b29-13+
InChIKeyBVRHFKOWZPGLQA-VFLNYLIXSA-N
XLogP5.77
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.36
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide (CID 137091079) is 1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide is COc1cc(/C=N/NC(=O)c2nn(-c3ccc(F)c(Cl)c3)c(-c3ccc(Cl)cc3)c2C)ccc1O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The InChIKey is BVRHFKOWZPGLQA-VFLNYLIXSA-N. The full InChI is InChI=1S/C25H19Cl2FN4O3/c1-14-23(25(34)30-29-13-15-3-10-21(33)22(11-15)35-2)31-32(18-8-9-20(28)19(27)12-18)24(14)16-4-6-17(26)7-5-16/h3-13,33H,1-2H3,(H,30,34)/b29-13+.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide has a molecular weight of 513.36 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 137091079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).