1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide

C13H15F3N4O3 — CID 175742688

IUPAC1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2cc(C(N)=O)cn2)C[C@@H]1COC(F)(F)F
InChIInChI=1S/C13H15F3N4O3/c1-2-11(21)19-6-9(3-10(19)7-23-13(14,15)16)20-5-8(4-18-20)12(17)22/h2,4-5,9-10H,1,3,6-7H2,(H2,17,22)/t9-,10+/m0/s1
InChIKeyDUEOESMETYWBOB-VHSXEESVSA-N
MW332.28 g/mol
LogP0.85
Rot. Bonds5

About 1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide

1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 175742688) has the molecular formula C13H15F3N4O3 and a molecular weight of 332.28 g/mol. Its IUPAC name is 1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID175742688
Molecular FormulaC13H15F3N4O3
Molecular Weight332.28 g/mol
Exact Mass332.11
IUPAC Name1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2cc(C(N)=O)cn2)C[C@@H]1COC(F)(F)F
InChIInChI=1S/C13H15F3N4O3/c1-2-11(21)19-6-9(3-10(19)7-23-13(14,15)16)20-5-8(4-18-20)12(17)22/h2,4-5,9-10H,1,3,6-7H2,(H2,17,22)/t9-,10+/m0/s1
InChIKeyDUEOESMETYWBOB-VHSXEESVSA-N
XLogP0.85
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4,4-Difluoro-2-(methoxymethyl)pyrrolidin-1-YL]-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidine
CID 124051021
1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 175742672
5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 175915180
4-[4,4-Difluoro-2-(methoxymethyl)pyrrolidin-1-YL]-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine
CID 124051028
[4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 124051136
[4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 124051147
N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
CID 128987278
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 128988181
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 128988399
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone
CID 128988434
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-propylpyrazol-4-yl)methanone
CID 128988491
(1-ethylpyrazol-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 128988638

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide (CID 175742688) is 1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2cc(C(N)=O)cn2)C[C@@H]1COC(F)(F)F.
What is the InChIKey of 1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is DUEOESMETYWBOB-VHSXEESVSA-N. The full InChI is InChI=1S/C13H15F3N4O3/c1-2-11(21)19-6-9(3-10(19)7-23-13(14,15)16)20-5-8(4-18-20)12(17)22/h2,4-5,9-10H,1,3,6-7H2,(H2,17,22)/t9-,10+/m0/s1.
What are the key properties of 1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 332.28 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 175742688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).