1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid

C15H15F7N2O2 — CID 171800815

IUPAC1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCC1(Cn2nc(C3(C(F)F)CC3)c(C(F)(F)F)c2C(=O)O)CC(F)(F)C1
InChIInChI=1S/C15H15F7N2O2/c1-12(4-14(18,19)5-12)6-24-8(10(25)26)7(15(20,21)22)9(23-24)13(2-3-13)11(16)17/h11H,2-6H2,1H3,(H,25,26)
InChIKeyKZRPRCJPPXGXLK-UHFFFAOYSA-N
MW388.28 g/mol
LogP4.33
Rot. Bonds5

About 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid

1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 171800815) has the molecular formula C15H15F7N2O2 and a molecular weight of 388.28 g/mol. Its IUPAC name is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID171800815
Molecular FormulaC15H15F7N2O2
Molecular Weight388.28 g/mol
Exact Mass388.10
IUPAC Name1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCC1(Cn2nc(C3(C(F)F)CC3)c(C(F)(F)F)c2C(=O)O)CC(F)(F)C1
InChIInChI=1S/C15H15F7N2O2/c1-12(4-14(18,19)5-12)6-24-8(10(25)26)7(15(20,21)22)9(23-24)13(2-3-13)11(16)17/h11H,2-6H2,1H3,(H,25,26)
InChIKeyKZRPRCJPPXGXLK-UHFFFAOYSA-N
XLogP4.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 171800815) is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid is CC1(Cn2nc(C3(C(F)F)CC3)c(C(F)(F)F)c2C(=O)O)CC(F)(F)C1.
What is the InChIKey of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is KZRPRCJPPXGXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F7N2O2/c1-12(4-14(18,19)5-12)6-24-8(10(25)26)7(15(20,21)22)9(23-24)13(2-3-13)11(16)17/h11H,2-6H2,1H3,(H,25,26).
What are the key properties of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 388.28 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 171800815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).