5-(2,2-difluoropentan-3-ylcarbamoyl)-1-methylpyrazole-3-carboxylic acid

C11H15F2N3O3 — CID 166303173

IUPAC5-(2,2-difluoropentan-3-ylcarbamoyl)-1-methylpyrazole-3-carboxylic acid
SMILESCCC(NC(=O)c1cc(C(=O)O)nn1C)C(C)(F)F
InChIInChI=1S/C11H15F2N3O3/c1-4-8(11(2,12)13)14-9(17)7-5-6(10(18)19)15-16(7)3/h5,8H,4H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyDPRFAYUOEPKKHB-UHFFFAOYSA-N
MW275.25 g/mol
LogP1.28
Rot. Bonds5

About 5-(2,2-difluoropentan-3-ylcarbamoyl)-1-methylpyrazole-3-carboxylic acid

5-(2,2-difluoropentan-3-ylcarbamoyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 166303173) has the molecular formula C11H15F2N3O3 and a molecular weight of 275.25 g/mol. Its IUPAC name is 5-(2,2-difluoropentan-3-ylcarbamoyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-difluoropentan-3-ylcarbamoyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID166303173
Molecular FormulaC11H15F2N3O3
Molecular Weight275.25 g/mol
Exact Mass275.11
IUPAC Name5-(2,2-difluoropentan-3-ylcarbamoyl)-1-methylpyrazole-3-carboxylic acid
SMILESCCC(NC(=O)c1cc(C(=O)O)nn1C)C(C)(F)F
InChIInChI=1S/C11H15F2N3O3/c1-4-8(11(2,12)13)14-9(17)7-5-6(10(18)19)15-16(7)3/h5,8H,4H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyDPRFAYUOEPKKHB-UHFFFAOYSA-N
XLogP1.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267656
5-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 4777142
1-methyl-N-(1-phenylpropyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477518
ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate
CID 19267074
5-N-ethyl-1-methyl-3-N-propan-2-ylpyrazole-3,5-dicarboxamide
CID 176998080
5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 122420570
N-butan-2-yl-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 42758555
5-(2,2-difluoroethoxy)-1-methylpyrazole-3-carboxylic acid
CID 130229500
5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 138028340
1-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 35529711
(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 66126250
(2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid
CID 120614637

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoropentan-3-ylcarbamoyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2,2-difluoropentan-3-ylcarbamoyl)-1-methylpyrazole-3-carboxylic acid (CID 166303173) is 5-(2,2-difluoropentan-3-ylcarbamoyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2,2-difluoropentan-3-ylcarbamoyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2,2-difluoropentan-3-ylcarbamoyl)-1-methylpyrazole-3-carboxylic acid is CCC(NC(=O)c1cc(C(=O)O)nn1C)C(C)(F)F.
What is the InChIKey of 5-(2,2-difluoropentan-3-ylcarbamoyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is DPRFAYUOEPKKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O3/c1-4-8(11(2,12)13)14-9(17)7-5-6(10(18)19)15-16(7)3/h5,8H,4H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 5-(2,2-difluoropentan-3-ylcarbamoyl)-1-methylpyrazole-3-carboxylic acid?
5-(2,2-difluoropentan-3-ylcarbamoyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 275.25 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoropentan-3-ylcarbamoyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 166303173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).