4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-phenylpyrazole-5-carboxylic acid

C25H25ClN2O4 — CID 11123269

IUPAC4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-phenylpyrazole-5-carboxylic acid
SMILESO=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1CC1CCCCC1
InChIInChI=1S/C25H25ClN2O4/c26-20-13-22-21(31-15-32-22)12-18(20)11-19-23(17-9-5-2-6-10-17)27-28(24(19)25(29)30)14-16-7-3-1-4-8-16/h2,5-6,9-10,12-13,16H,1,3-4,7-8,11,14-15H2,(H,29,30)
InChIKeyKMCWZYIQXAUVMW-UHFFFAOYSA-N
MW452.94 g/mol
LogP5.80
Rot. Bonds6

About 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-phenylpyrazole-5-carboxylic acid

4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-phenylpyrazole-5-carboxylic acid (PubChem CID 11123269) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-phenylpyrazole-5-carboxylic acid
PubChem CID11123269
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Name4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-phenylpyrazole-5-carboxylic acid
SMILESO=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1CC1CCCCC1
InChIInChI=1S/C25H25ClN2O4/c26-20-13-22-21(31-15-32-22)12-18(20)11-19-23(17-9-5-2-6-10-17)27-28(24(19)25(29)30)14-16-7-3-1-4-8-16/h2,5-6,9-10,12-13,16H,1,3-4,7-8,11,14-15H2,(H,29,30)
InChIKeyKMCWZYIQXAUVMW-UHFFFAOYSA-N
XLogP5.80
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-phenylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-phenylpyrazole-5-carboxylic acid (CID 11123269) is 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-phenylpyrazole-5-carboxylic acid is O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1CC1CCCCC1.
What is the InChIKey of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-phenylpyrazole-5-carboxylic acid?
The InChIKey is KMCWZYIQXAUVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c26-20-13-22-21(31-15-32-22)12-18(20)11-19-23(17-9-5-2-6-10-17)27-28(24(19)25(29)30)14-16-7-3-1-4-8-16/h2,5-6,9-10,12-13,16H,1,3-4,7-8,11,14-15H2,(H,29,30).
What are the key properties of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-phenylpyrazole-5-carboxylic acid?
4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-phenylpyrazole-5-carboxylic acid has a molecular weight of 452.94 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 11123269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).