1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone

C16H17F3N4O — CID 99858873

IUPAC1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone
SMILESCn1cc(C(=O)C[C@@H]2CCCN2c2ccc(C(F)(F)F)cn2)cn1
InChIInChI=1S/C16H17F3N4O/c1-22-10-11(8-21-22)14(24)7-13-3-2-6-23(13)15-5-4-12(9-20-15)16(17,18)19/h4-5,8-10,13H,2-3,6-7H2,1H3/t13-/m0/s1
InChIKeyZBFFDTYYDARYNX-ZDUSSCGKSA-N
MW338.33 g/mol
LogP3.08
Rot. Bonds4

About 1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone

1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone (PubChem CID 99858873) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone
PubChem CID99858873
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone
SMILESCn1cc(C(=O)C[C@@H]2CCCN2c2ccc(C(F)(F)F)cn2)cn1
InChIInChI=1S/C16H17F3N4O/c1-22-10-11(8-21-22)14(24)7-13-3-2-6-23(13)15-5-4-12(9-20-15)16(17,18)19/h4-5,8-10,13H,2-3,6-7H2,1H3/t13-/m0/s1
InChIKeyZBFFDTYYDARYNX-ZDUSSCGKSA-N
XLogP3.08
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-Dimethyl-6-(1H-pyrazol-1-yl)-3-pyridinecarboxamide
CID 3758868
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500913
(6R)-9-fluoro-2,11,13,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 70169195
(6R)-9-fluoro-2,11,13,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 70169441
1-[5-methyl-1-(6-methyl-4-trifluoromethyl-pyridin-2-yl)-1H-pyrazol-4-yl]-ethanone
CID 2806024
1-[6-(4-fluoro-1H-pyrazol-1-yl)-3-pyridinyl]ethanone
CID 122445413
5-amino-1-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-4-carboxamide
CID 722157
(1-Phenyl-5-propylpyrazol-4-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2811412
(2-Ethylpiperidin-1-yl)-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 20915376
N-{[2-(diethylamino)-3-pyridinyl]methyl}-1-ethyl-1H-pyrazole-4-carboxamide
CID 42288426
6-[ethyl(propan-2-yl)amino]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyridine-3-carboxamide
CID 53557559
[3-(4-Methylpyrazol-1-yl)piperidin-1-yl]-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 53586478

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone (CID 99858873) is 1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone is Cn1cc(C(=O)C[C@@H]2CCCN2c2ccc(C(F)(F)F)cn2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone?
The InChIKey is ZBFFDTYYDARYNX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-22-10-11(8-21-22)14(24)7-13-3-2-6-23(13)15-5-4-12(9-20-15)16(17,18)19/h4-5,8-10,13H,2-3,6-7H2,1H3/t13-/m0/s1.
What are the key properties of 1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone?
1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone has a molecular weight of 338.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 99858873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).