1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid

C17H11Cl3N2O2 — CID 140519460

IUPAC1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H11Cl3N2O2/c18-11-3-1-10(2-4-11)16(13-6-5-12(19)9-14(13)20)22-8-7-15(21-22)17(23)24/h1-9,16H,(H,23,24)
InChIKeyWCAFTPSBMVUKCQ-UHFFFAOYSA-N
MW381.65 g/mol
LogP5.18
Rot. Bonds4

About 1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid

1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 140519460) has the molecular formula C17H11Cl3N2O2 and a molecular weight of 381.65 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID140519460
Molecular FormulaC17H11Cl3N2O2
Molecular Weight381.65 g/mol
Exact Mass379.99
IUPAC Name1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H11Cl3N2O2/c18-11-3-1-10(2-4-11)16(13-6-5-12(19)9-14(13)20)22-8-7-15(21-22)17(23)24/h1-9,16H,(H,23,24)
InChIKeyWCAFTPSBMVUKCQ-UHFFFAOYSA-N
XLogP5.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]imidazole
CID 53262807
5-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]pyrazine-2-carboxylic acid
CID 142720957
1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506262
1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3402821
1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4541327
1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4019879
1-(5-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 28973980
1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502265
1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]-4-cyclohexylpiperazine
CID 141173995
1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene
CID 158524706
(2R)-2-(2,4-dichlorophenyl)-2-piperidin-1-ylacetic acid
CID 93297834
1-(2,6-dimethylheptan-4-yl)pyrazole-3-carboxylic acid
CID 121422702

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid (CID 140519460) is 1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is WCAFTPSBMVUKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N2O2/c18-11-3-1-10(2-4-11)16(13-6-5-12(19)9-14(13)20)22-8-7-15(21-22)17(23)24/h1-9,16H,(H,23,24).
What are the key properties of 1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid?
1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 381.65 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 140519460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).