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

C14H18F2N2O4 — CID 167239793

IUPAC3-cyclopropyl-4-(difluoromethoxy)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1c(OC(F)F)c(C2CC2)nn1CC1CCOCC1
InChIInChI=1S/C14H18F2N2O4/c15-14(16)22-12-10(9-1-2-9)17-18(11(12)13(19)20)7-8-3-5-21-6-4-8/h8-9,14H,1-7H2,(H,19,20)
InChIKeyOBVOJRRJDNCUGJ-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.49
Rot. Bonds6

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

3-cyclopropyl-4-(difluoromethoxy)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid (PubChem CID 167239793) has the molecular formula C14H18F2N2O4 and a molecular weight of 316.30 g/mol. Its IUPAC name is 3-cyclopropyl-4-(difluoromethoxy)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-cyclopropyl-4-(difluoromethoxy)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid
PubChem CID167239793
Molecular FormulaC14H18F2N2O4
Molecular Weight316.30 g/mol
Exact Mass316.12
IUPAC Name3-cyclopropyl-4-(difluoromethoxy)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1c(OC(F)F)c(C2CC2)nn1CC1CCOCC1
InChIInChI=1S/C14H18F2N2O4/c15-14(16)22-12-10(9-1-2-9)17-18(11(12)13(19)20)7-8-3-5-21-6-4-8/h8-9,14H,1-7H2,(H,19,20)
InChIKeyOBVOJRRJDNCUGJ-UHFFFAOYSA-N
XLogP2.49
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid
CID 166528366
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
1-(oxan-4-ylmethyl)indazole-3-carboxylic acid
CID 55178208
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
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
1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol
CID 55108887
2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid
CID 170886740

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(difluoromethoxy)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-cyclopropyl-4-(difluoromethoxy)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid (CID 167239793) is 3-cyclopropyl-4-(difluoromethoxy)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-cyclopropyl-4-(difluoromethoxy)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-cyclopropyl-4-(difluoromethoxy)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid is O=C(O)c1c(OC(F)F)c(C2CC2)nn1CC1CCOCC1.
What is the InChIKey of 3-cyclopropyl-4-(difluoromethoxy)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid?
The InChIKey is OBVOJRRJDNCUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O4/c15-14(16)22-12-10(9-1-2-9)17-18(11(12)13(19)20)7-8-3-5-21-6-4-8/h8-9,14H,1-7H2,(H,19,20).
What are the key properties of 3-cyclopropyl-4-(difluoromethoxy)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid?
3-cyclopropyl-4-(difluoromethoxy)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid has a molecular weight of 316.30 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(difluoromethoxy)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 167239793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).