5-(3-chloro-4-cyclohexylphenyl)-1-(3-methoxyphenyl)pyrazole-3-carboxylic acid

C23H23ClN2O3 — CID 66552906

IUPAC5-(3-chloro-4-cyclohexylphenyl)-1-(3-methoxyphenyl)pyrazole-3-carboxylic acid
SMILESCOc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1
InChIInChI=1S/C23H23ClN2O3/c1-29-18-9-5-8-17(13-18)26-22(14-21(25-26)23(27)28)16-10-11-19(20(24)12-16)15-6-3-2-4-7-15/h5,8-15H,2-4,6-7H2,1H3,(H,27,28)
InChIKeyBNALUYKEGYUHQC-UHFFFAOYSA-N
MW410.90 g/mol
LogP5.95
Rot. Bonds5

About 5-(3-chloro-4-cyclohexylphenyl)-1-(3-methoxyphenyl)pyrazole-3-carboxylic acid

5-(3-chloro-4-cyclohexylphenyl)-1-(3-methoxyphenyl)pyrazole-3-carboxylic acid (PubChem CID 66552906) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 5-(3-chloro-4-cyclohexylphenyl)-1-(3-methoxyphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-4-cyclohexylphenyl)-1-(3-methoxyphenyl)pyrazole-3-carboxylic acid
PubChem CID66552906
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name5-(3-chloro-4-cyclohexylphenyl)-1-(3-methoxyphenyl)pyrazole-3-carboxylic acid
SMILESCOc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1
InChIInChI=1S/C23H23ClN2O3/c1-29-18-9-5-8-17(13-18)26-22(14-21(25-26)23(27)28)16-10-11-19(20(24)12-16)15-6-3-2-4-7-15/h5,8-15H,2-4,6-7H2,1H3,(H,27,28)
InChIKeyBNALUYKEGYUHQC-UHFFFAOYSA-N
XLogP5.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.90
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-cyclohexylphenyl)-1-(3-methoxyphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-(3-chloro-4-cyclohexylphenyl)-1-(3-methoxyphenyl)pyrazole-3-carboxylic acid (CID 66552906) is 5-(3-chloro-4-cyclohexylphenyl)-1-(3-methoxyphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-4-cyclohexylphenyl)-1-(3-methoxyphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3-chloro-4-cyclohexylphenyl)-1-(3-methoxyphenyl)pyrazole-3-carboxylic acid is COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1.
What is the InChIKey of 5-(3-chloro-4-cyclohexylphenyl)-1-(3-methoxyphenyl)pyrazole-3-carboxylic acid?
The InChIKey is BNALUYKEGYUHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-29-18-9-5-8-17(13-18)26-22(14-21(25-26)23(27)28)16-10-11-19(20(24)12-16)15-6-3-2-4-7-15/h5,8-15H,2-4,6-7H2,1H3,(H,27,28).
What are the key properties of 5-(3-chloro-4-cyclohexylphenyl)-1-(3-methoxyphenyl)pyrazole-3-carboxylic acid?
5-(3-chloro-4-cyclohexylphenyl)-1-(3-methoxyphenyl)pyrazole-3-carboxylic acid has a molecular weight of 410.90 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-cyclohexylphenyl)-1-(3-methoxyphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 66552906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).