5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid

C18H10Cl3N3O2 — CID 19356255

IUPAC5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESN#CCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H10Cl3N3O2/c19-11-3-1-10(2-4-11)17-13(7-8-22)16(18(25)26)23-24(17)15-6-5-12(20)9-14(15)21/h1-6,9H,7H2,(H,25,26)
InChIKeyFVZNNMHOCOQVSD-UHFFFAOYSA-N
MW406.66 g/mol
LogP5.26
Rot. Bonds4

About 5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid

5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid (PubChem CID 19356255) has the molecular formula C18H10Cl3N3O2 and a molecular weight of 406.66 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid
PubChem CID19356255
Molecular FormulaC18H10Cl3N3O2
Molecular Weight406.66 g/mol
Exact Mass404.98
IUPAC Name5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESN#CCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H10Cl3N3O2/c19-11-3-1-10(2-4-11)17-13(7-8-22)16(18(25)26)23-24(17)15-6-5-12(20)9-14(15)21/h1-6,9H,7H2,(H,25,26)
InChIKeyFVZNNMHOCOQVSD-UHFFFAOYSA-N
XLogP5.26
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)-N-(4-fluorophenyl)pyrazole-3-carboxamide
CID 71072303
5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 162705701
methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate
CID 19356254
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 46225009
ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate
CID 59781609
4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 69238248
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-methoxyphenyl)pyrazole-3-carboxylic acid
CID 68567859
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-N-(2-trimethylsilylethyl)pyrazole-3-carboxamide
CID 86567497
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetonitrile
CID 46225145

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid (CID 19356255) is 5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid is N#CCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is FVZNNMHOCOQVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl3N3O2/c19-11-3-1-10(2-4-11)17-13(7-8-22)16(18(25)26)23-24(17)15-6-5-12(20)9-14(15)21/h1-6,9H,7H2,(H,25,26).
What are the key properties of 5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid?
5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 406.66 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 19356255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).