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

C25H22F2N4O4 — CID 138742338

IUPAC5-[[1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-(2-phenylethyl)pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)OCc2cc(C(=O)O)nn2CCc2ccccc2)nn1Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H22F2N4O4/c1-16-9-23(29-31(16)14-18-10-19(26)12-20(27)11-18)25(34)35-15-21-13-22(24(32)33)28-30(21)8-7-17-5-3-2-4-6-17/h2-6,9-13H,7-8,14-15H2,1H3,(H,32,33)
InChIKeyRMLQPNVPKHTRSU-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.01
Rot. Bonds9

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

5-[[1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-(2-phenylethyl)pyrazole-3-carboxylic acid (PubChem CID 138742338) has the molecular formula C25H22F2N4O4 and a molecular weight of 480.47 g/mol. Its IUPAC name is 5-[[1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-(2-phenylethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-(2-phenylethyl)pyrazole-3-carboxylic acid
PubChem CID138742338
Molecular FormulaC25H22F2N4O4
Molecular Weight480.47 g/mol
Exact Mass480.16
IUPAC Name5-[[1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-(2-phenylethyl)pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)OCc2cc(C(=O)O)nn2CCc2ccccc2)nn1Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H22F2N4O4/c1-16-9-23(29-31(16)14-18-10-19(26)12-20(27)11-18)25(34)35-15-21-13-22(24(32)33)28-30(21)8-7-17-5-3-2-4-6-17/h2-6,9-13H,7-8,14-15H2,1H3,(H,32,33)
InChIKeyRMLQPNVPKHTRSU-UHFFFAOYSA-N
XLogP4.01
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Ethyl 1-benzyl-3-p-tolyl-1H-pyrazole-5-carboxylate
CID 15990984
1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic Acid
CID 2990121
dimethyl 1-(4-fluorobenzyl)-1H-pyrazole-3,5-dicarboxylate
CID 1251544
ethyl 1-[(2E)-2-hydroxyimino-2-phenylethyl]-3-phenylpyrazole-5-carboxylate
CID 49862764
Ethyl 1-(2-oxo-2-phenylethyl)-3-phenyl-1H-pyrazole-5-carboxylate
CID 4381557
1-(4-Fluorobenzyl)-3-methyl-1H-pyrazole-5-carboxylic acid
CID 5187245
Ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate
CID 2746987
Ethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate
CID 46096652
2-[4-[[5-(Methoxymethyl)-3-propylpyrazol-1-yl]methyl]phenyl]benzoic acid
CID 9929017
Ethyl 1-(4-fluorobenzyl)-3-phenyl-1H-pyrazole-5-carboxylate
CID 5203865
Ethyl 1-benzyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 82634786

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-(2-phenylethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-[[1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-(2-phenylethyl)pyrazole-3-carboxylic acid (CID 138742338) is 5-[[1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-(2-phenylethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-(2-phenylethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-(2-phenylethyl)pyrazole-3-carboxylic acid is Cc1cc(C(=O)OCc2cc(C(=O)O)nn2CCc2ccccc2)nn1Cc1cc(F)cc(F)c1.
What is the InChIKey of 5-[[1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-(2-phenylethyl)pyrazole-3-carboxylic acid?
The InChIKey is RMLQPNVPKHTRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O4/c1-16-9-23(29-31(16)14-18-10-19(26)12-20(27)11-18)25(34)35-15-21-13-22(24(32)33)28-30(21)8-7-17-5-3-2-4-6-17/h2-6,9-13H,7-8,14-15H2,1H3,(H,32,33).
What are the key properties of 5-[[1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-(2-phenylethyl)pyrazole-3-carboxylic acid?
5-[[1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-(2-phenylethyl)pyrazole-3-carboxylic acid has a molecular weight of 480.47 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-(2-phenylethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 138742338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).