(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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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).