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

C25H22F2N4O4 — CID 134417462

IUPAC5-[[1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid
SMILESCc1ccccc1Cn1nc(C(=O)O)cc1COC(=O)c1cc(C)n(Cc2cc(F)ccc2F)n1
InChIInChI=1S/C25H22F2N4O4/c1-15-5-3-4-6-17(15)12-31-20(11-22(28-31)24(32)33)14-35-25(34)23-9-16(2)30(29-23)13-18-10-19(26)7-8-21(18)27/h3-11H,12-14H2,1-2H3,(H,32,33)
InChIKeyBKIYRMVCRRJQGU-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.13
Rot. Bonds8

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

5-[[1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 134417462) has the molecular formula C25H22F2N4O4 and a molecular weight of 480.47 g/mol. Its IUPAC name is 5-[[1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID134417462
Molecular FormulaC25H22F2N4O4
Molecular Weight480.47 g/mol
Exact Mass480.16
IUPAC Name5-[[1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid
SMILESCc1ccccc1Cn1nc(C(=O)O)cc1COC(=O)c1cc(C)n(Cc2cc(F)ccc2F)n1
InChIInChI=1S/C25H22F2N4O4/c1-15-5-3-4-6-17(15)12-31-20(11-22(28-31)24(32)33)14-35-25(34)23-9-16(2)30(29-23)13-18-10-19(26)7-8-21(18)27/h3-11H,12-14H2,1-2H3,(H,32,33)
InChIKeyBKIYRMVCRRJQGU-UHFFFAOYSA-N
XLogP4.13
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-[[1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid (CID 134417462) is 5-[[1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid is Cc1ccccc1Cn1nc(C(=O)O)cc1COC(=O)c1cc(C)n(Cc2cc(F)ccc2F)n1.
What is the InChIKey of 5-[[1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is BKIYRMVCRRJQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O4/c1-15-5-3-4-6-17(15)12-31-20(11-22(28-31)24(32)33)14-35-25(34)23-9-16(2)30(29-23)13-18-10-19(26)7-8-21(18)27/h3-11H,12-14H2,1-2H3,(H,32,33).
What are the key properties of 5-[[1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid?
5-[[1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 480.47 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 134417462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).