1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylic acid

C15H16F2N2O3 — CID 155311371

IUPAC1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(OC(F)F)cc2)c(C(C)C)c1C(=O)O
InChIInChI=1S/C15H16F2N2O3/c1-8(2)13-12(14(20)21)9(3)18-19(13)10-4-6-11(7-5-10)22-15(16)17/h4-8,15H,1-3H3,(H,20,21)
InChIKeyXNOQRFJPWCXGTR-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.60
Rot. Bonds5

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

1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 155311371) has the molecular formula C15H16F2N2O3 and a molecular weight of 310.30 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID155311371
Molecular FormulaC15H16F2N2O3
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(OC(F)F)cc2)c(C(C)C)c1C(=O)O
InChIInChI=1S/C15H16F2N2O3/c1-8(2)13-12(14(20)21)9(3)18-19(13)10-4-6-11(7-5-10)22-15(16)17/h4-8,15H,1-3H3,(H,20,21)
InChIKeyXNOQRFJPWCXGTR-UHFFFAOYSA-N
XLogP3.60
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.60
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-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylic acid (CID 155311371) is 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylic acid is Cc1nn(-c2ccc(OC(F)F)cc2)c(C(C)C)c1C(=O)O.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is XNOQRFJPWCXGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3/c1-8(2)13-12(14(20)21)9(3)18-19(13)10-4-6-11(7-5-10)22-15(16)17/h4-8,15H,1-3H3,(H,20,21).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylic acid?
1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 310.30 g/mol, XLogP of 3.60, 5 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-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 155311371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).