5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid

C17H18F2N2O3 — CID 155311271

IUPAC5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(OC(F)F)cc2)c(C2CCCC2)c1C(=O)O
InChIInChI=1S/C17H18F2N2O3/c1-10-14(16(22)23)15(11-4-2-3-5-11)21(20-10)12-6-8-13(9-7-12)24-17(18)19/h6-9,11,17H,2-5H2,1H3,(H,22,23)
InChIKeyKREWGZQQLVXNLG-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.14
Rot. Bonds5

About 5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid

5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid (PubChem CID 155311271) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is 5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid
PubChem CID155311271
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(OC(F)F)cc2)c(C2CCCC2)c1C(=O)O
InChIInChI=1S/C17H18F2N2O3/c1-10-14(16(22)23)15(11-4-2-3-5-11)21(20-10)12-6-8-13(9-7-12)24-17(18)19/h6-9,11,17H,2-5H2,1H3,(H,22,23)
InChIKeyKREWGZQQLVXNLG-UHFFFAOYSA-N
XLogP4.14
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid (CID 155311271) is 5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid is Cc1nn(-c2ccc(OC(F)F)cc2)c(C2CCCC2)c1C(=O)O.
What is the InChIKey of 5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid?
The InChIKey is KREWGZQQLVXNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-10-14(16(22)23)15(11-4-2-3-5-11)21(20-10)12-6-8-13(9-7-12)24-17(18)19/h6-9,11,17H,2-5H2,1H3,(H,22,23).
What are the key properties of 5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid?
5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 155311271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).