1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid

C17H12Cl2N2O2 — CID 66641410

IUPAC1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2N2O2/c1-10-15(17(22)23)20-21(14-8-6-13(19)7-9-14)16(10)11-2-4-12(18)5-3-11/h2-9H,1H3,(H,22,23)
InChIKeyYOCGFKLWNLDRBJ-UHFFFAOYSA-N
MW347.20 g/mol
LogP4.85
Rot. Bonds3

About 1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid

1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 66641410) has the molecular formula C17H12Cl2N2O2 and a molecular weight of 347.20 g/mol. Its IUPAC name is 1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid
PubChem CID66641410
Molecular FormulaC17H12Cl2N2O2
Molecular Weight347.20 g/mol
Exact Mass346.03
IUPAC Name1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2N2O2/c1-10-15(17(22)23)20-21(14-8-6-13(19)7-9-14)16(10)11-2-4-12(18)5-3-11/h2-9H,1H3,(H,22,23)
InChIKeyYOCGFKLWNLDRBJ-UHFFFAOYSA-N
XLogP4.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-bis(4-chlorophenyl)-4-methoxypyrazole-3-carboxylic acid
CID 66862655
5-(4-chlorophenyl)-4-methyl-1-phenyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 86271988
2-[4-[5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-1-yl]phenoxy]acetic acid
CID 59217895
N-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide
CID 166948771
1-(4-chlorophenyl)-3-(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 4988708
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone
CID 71654208
5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 82590028
N-[2-(2-adamantylamino)ethyl]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide
CID 166948854
5-(4-chlorophenyl)-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
CID 14531295
5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 162705701
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137175244

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid (CID 66641410) is 1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid?
The InChIKey is YOCGFKLWNLDRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2/c1-10-15(17(22)23)20-21(14-8-6-13(19)7-9-14)16(10)11-2-4-12(18)5-3-11/h2-9H,1H3,(H,22,23).
What are the key properties of 1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid?
1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 347.20 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 66641410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).