5-[[1-(cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid

C24H26F2N4O4 — CID 126504096

IUPAC5-[[1-(cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)OCc2cc(C(=O)O)nn2Cc2ccc(F)cc2F)nn1CC1CCCCC1
InChIInChI=1S/C24H26F2N4O4/c1-15-9-22(28-29(15)12-16-5-3-2-4-6-16)24(33)34-14-19-11-21(23(31)32)27-30(19)13-17-7-8-18(25)10-20(17)26/h7-11,16H,2-6,12-14H2,1H3,(H,31,32)
InChIKeyFNFSZJNWFQYERA-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.35
Rot. Bonds8

About 5-[[1-(cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid

5-[[1-(cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 126504096) has the molecular formula C24H26F2N4O4 and a molecular weight of 472.49 g/mol. Its IUPAC name is 5-[[1-(cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID126504096
Molecular FormulaC24H26F2N4O4
Molecular Weight472.49 g/mol
Exact Mass472.19
IUPAC Name5-[[1-(cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)OCc2cc(C(=O)O)nn2Cc2ccc(F)cc2F)nn1CC1CCCCC1
InChIInChI=1S/C24H26F2N4O4/c1-15-9-22(28-29(15)12-16-5-3-2-4-6-16)24(33)34-14-19-11-21(23(31)32)27-30(19)13-17-7-8-18(25)10-20(17)26/h7-11,16H,2-6,12-14H2,1H3,(H,31,32)
InChIKeyFNFSZJNWFQYERA-UHFFFAOYSA-N
XLogP4.35
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-[[1-(cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid (CID 126504096) is 5-[[1-(cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[1-(cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[1-(cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid is Cc1cc(C(=O)OCc2cc(C(=O)O)nn2Cc2ccc(F)cc2F)nn1CC1CCCCC1.
What is the InChIKey of 5-[[1-(cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is FNFSZJNWFQYERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O4/c1-15-9-22(28-29(15)12-16-5-3-2-4-6-16)24(33)34-14-19-11-21(23(31)32)27-30(19)13-17-7-8-18(25)10-20(17)26/h7-11,16H,2-6,12-14H2,1H3,(H,31,32).
What are the key properties of 5-[[1-(cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid?
5-[[1-(cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 472.49 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 126504096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).