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

C25H19ClF2N4O3 — CID 137091059

IUPAC1-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nn(-c3ccc(F)c(Cl)c3)c(-c3ccc(F)cc3)c2C)ccc1O
InChIInChI=1S/C25H19ClF2N4O3/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(26)12-18)24(14)16-4-6-17(27)7-5-16/h3-13,33H,1-2H3,(H,30,34)/b29-13+
InChIKeyJTPVXQAVPNXAQS-VFLNYLIXSA-N
MW496.90 g/mol
LogP5.26
Rot. Bonds6

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

1-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide (PubChem CID 137091059) has the molecular formula C25H19ClF2N4O3 and a molecular weight of 496.90 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
PubChem CID137091059
Molecular FormulaC25H19ClF2N4O3
Molecular Weight496.90 g/mol
Exact Mass496.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nn(-c3ccc(F)c(Cl)c3)c(-c3ccc(F)cc3)c2C)ccc1O
InChIInChI=1S/C25H19ClF2N4O3/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(26)12-18)24(14)16-4-6-17(27)7-5-16/h3-13,33H,1-2H3,(H,30,34)/b29-13+
InChIKeyJTPVXQAVPNXAQS-VFLNYLIXSA-N
XLogP5.26
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.90
LogP ≤ 55.26
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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Related Compounds

N'-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]-3',5'-dimethyl-1'-phenyl-1H,1'H-3,4'-bipyrazole-5-carbohydrazide
CID 135460575
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137091078
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137175254
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 127034011
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 127034012
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide
CID 127034024
3-(4-chlorophenyl)-N'-(4-hydroxy-3-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135519139
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 136663660
5-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137091056
5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 137091057
1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137091058
1-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137091060

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide (CID 137091059) is 1-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-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(F)cc3)c2C)ccc1O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The InChIKey is JTPVXQAVPNXAQS-VFLNYLIXSA-N. The full InChI is InChI=1S/C25H19ClF2N4O3/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(26)12-18)24(14)16-4-6-17(27)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-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
1-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide has a molecular weight of 496.90 g/mol, XLogP of 5.26, 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-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 137091059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).