3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid

C14H18F2N2O3 — CID 166528366

IUPAC3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1c(C(F)F)c(C2CC2)nn1CC1CCOCC1
InChIInChI=1S/C14H18F2N2O3/c15-13(16)10-11(9-1-2-9)17-18(12(10)14(19)20)7-8-3-5-21-6-4-8/h8-9,13H,1-7H2,(H,19,20)
InChIKeyLSGUJUWNAYUGKL-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.82
Rot. Bonds5

About 3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid

3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid (PubChem CID 166528366) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid
PubChem CID166528366
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1c(C(F)F)c(C2CC2)nn1CC1CCOCC1
InChIInChI=1S/C14H18F2N2O3/c15-13(16)10-11(9-1-2-9)17-18(12(10)14(19)20)7-8-3-5-21-6-4-8/h8-9,13H,1-7H2,(H,19,20)
InChIKeyLSGUJUWNAYUGKL-UHFFFAOYSA-N
XLogP2.82
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-4-(difluoromethoxy)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid
CID 167239793
3-cyclopropyl-1-[[3-(difluoromethoxy)cyclobutyl]methyl]-4-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 167334351
3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid
CID 55065971
1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 166528462
4-[[3-cyclopropyl-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxamide
CID 166528561
1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methylpyrazole-5-carboxylic acid
CID 166528916
1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol
CID 55108887
1-(oxan-4-ylmethyl)indazole-3-carboxylic acid
CID 55178208
4-[[5-cyclopropyl-4-methyl-2-(oxan-4-ylmethyl)pyrazole-3-carbonyl]amino]-N-methylpyridine-2-carboxamide
CID 166528439
2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid
CID 62386249
4-[[5-cyclopropyl-4-methyl-2-(oxan-4-ylmethyl)pyrazole-3-carbonyl]amino]-N-methylpyridine-2-carboxamide;ethane
CID 166528438
(3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid
CID 174172869

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid (CID 166528366) is 3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid is O=C(O)c1c(C(F)F)c(C2CC2)nn1CC1CCOCC1.
What is the InChIKey of 3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid?
The InChIKey is LSGUJUWNAYUGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c15-13(16)10-11(9-1-2-9)17-18(12(10)14(19)20)7-8-3-5-21-6-4-8/h8-9,13H,1-7H2,(H,19,20).
What are the key properties of 3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid?
3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 166528366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).