(3S)-1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

C15H20F3N3O3 — CID 119113735

IUPAC(3S)-1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)n1ncc(C(=O)N2CCC[C@H](C(=O)O)C2)c1C(F)(F)F
InChIInChI=1S/C15H20F3N3O3/c1-14(2,3)21-11(15(16,17)18)10(7-19-21)12(22)20-6-4-5-9(8-20)13(23)24/h7,9H,4-6,8H2,1-3H3,(H,23,24)/t9-/m0/s1
InChIKeyRNDHVTLBKHEOAG-VIFPVBQESA-N
MW347.34 g/mol
LogP2.59
Rot. Bonds2

About (3S)-1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119113735) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is (3S)-1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID119113735
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Name(3S)-1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)n1ncc(C(=O)N2CCC[C@H](C(=O)O)C2)c1C(F)(F)F
InChIInChI=1S/C15H20F3N3O3/c1-14(2,3)21-11(15(16,17)18)10(7-19-21)12(22)20-6-4-5-9(8-20)13(23)24/h7,9H,4-6,8H2,1-3H3,(H,23,24)/t9-/m0/s1
InChIKeyRNDHVTLBKHEOAG-VIFPVBQESA-N
XLogP2.59
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R*,5R*)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
CID 70719278
1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid
CID 72883546
[(3R*,5R*)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol
CID 72894759
Ethyl 1-[5-propyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
CID 42669792
3-[(Cyclopropylmethoxy)methyl]-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4,4-difluoropiperidine
CID 124051186
ethyl (3S)-1-[5-propyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
CID 8073993
ethyl (3R)-1-[5-propyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
CID 8073994
1-[1-Tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carboxamide
CID 45824985
2-[1-[1-Methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]acetamide
CID 53512495
(1,5-Dimethylpyrazol-4-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 53524063
Ethyl 1-[2-[methyl-[1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]acetyl]piperidine-3-carboxylate
CID 56376924
1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(trifluoromethyl)piperidine
CID 72846153

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (CID 119113735) is (3S)-1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is CC(C)(C)n1ncc(C(=O)N2CCC[C@H](C(=O)O)C2)c1C(F)(F)F.
What is the InChIKey of (3S)-1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is RNDHVTLBKHEOAG-VIFPVBQESA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-14(2,3)21-11(15(16,17)18)10(7-19-21)12(22)20-6-4-5-9(8-20)13(23)24/h7,9H,4-6,8H2,1-3H3,(H,23,24)/t9-/m0/s1.
What are the key properties of (3S)-1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 347.34 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119113735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).