1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylic acid

C16H18F2N2O3 — CID 163209363

IUPAC1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(OC(F)F)cc2)c(CC(C)C)c1C(=O)O
InChIInChI=1S/C16H18F2N2O3/c1-9(2)8-13-14(15(21)22)10(3)19-20(13)11-4-6-12(7-5-11)23-16(17)18/h4-7,9,16H,8H2,1-3H3,(H,21,22)
InChIKeyFCEVCVGYEOSTHN-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.68
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylic acid

1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylic acid (PubChem CID 163209363) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylic acid
PubChem CID163209363
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(OC(F)F)cc2)c(CC(C)C)c1C(=O)O
InChIInChI=1S/C16H18F2N2O3/c1-9(2)8-13-14(15(21)22)10(3)19-20(13)11-4-6-12(7-5-11)23-16(17)18/h4-7,9,16H,8H2,1-3H3,(H,21,22)
InChIKeyFCEVCVGYEOSTHN-UHFFFAOYSA-N
XLogP3.68
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylic acid (CID 163209363) is 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylic acid is Cc1nn(-c2ccc(OC(F)F)cc2)c(CC(C)C)c1C(=O)O.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylic acid?
The InChIKey is FCEVCVGYEOSTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c1-9(2)8-13-14(15(21)22)10(3)19-20(13)11-4-6-12(7-5-11)23-16(17)18/h4-7,9,16H,8H2,1-3H3,(H,21,22).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylic acid?
1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylic acid has a molecular weight of 324.33 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 163209363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).