(3R,5S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid

C15H18F3N3O3 — CID 154767039

IUPAC(3R,5S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESCn1nc(C(=O)N2C[C@H](C(=O)O)C[C@H](C(F)(F)F)C2)cc1C1CC1
InChIInChI=1S/C15H18F3N3O3/c1-20-12(8-2-3-8)5-11(19-20)13(22)21-6-9(14(23)24)4-10(7-21)15(16,17)18/h5,8-10H,2-4,6-7H2,1H3,(H,23,24)/t9-,10+/m1/s1
InChIKeyIPPOPUVIZNRAGB-ZJUUUORDSA-N
MW345.32 g/mol
LogP2.02
Rot. Bonds3

About (3R,5S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid

(3R,5S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid (PubChem CID 154767039) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is (3R,5S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid
PubChem CID154767039
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name(3R,5S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESCn1nc(C(=O)N2C[C@H](C(=O)O)C[C@H](C(F)(F)F)C2)cc1C1CC1
InChIInChI=1S/C15H18F3N3O3/c1-20-12(8-2-3-8)5-11(19-20)13(22)21-6-9(14(23)24)4-10(7-21)15(16,17)18/h5,8-10H,2-4,6-7H2,1H3,(H,23,24)/t9-,10+/m1/s1
InChIKeyIPPOPUVIZNRAGB-ZJUUUORDSA-N
XLogP2.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 129414668
[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(5-cyclopropyl-1-methylpyrazol-3-yl)methanone
CID 155494284
(5-cyclopropyl-1-methylpyrazol-3-yl)-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 136527947
N-[[1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]acetamide
CID 136527946
(1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone
CID 97096989
2-[(5-cyclopropyl-1-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 119349056
[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 110108164
[1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 55875478
5-(2-aminocyclopropyl)-1-methylpyrazole-3-carboxamide
CID 123950872
1-(5-carbamoyl-1-phenylpyrazole-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118366
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyclopropyl-1-methylpyrazole-3-carboxamide
CID 91948639
2-(5-cyclopropyl-1-methylpyrazol-3-yl)-2-hydroxyacetic acid
CID 155894444

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid (CID 154767039) is (3R,5S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid is Cn1nc(C(=O)N2C[C@H](C(=O)O)C[C@H](C(F)(F)F)C2)cc1C1CC1.
What is the InChIKey of (3R,5S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid?
The InChIKey is IPPOPUVIZNRAGB-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-20-12(8-2-3-8)5-11(19-20)13(22)21-6-9(14(23)24)4-10(7-21)15(16,17)18/h5,8-10H,2-4,6-7H2,1H3,(H,23,24)/t9-,10+/m1/s1.
What are the key properties of (3R,5S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid?
(3R,5S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 154767039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).