[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone

C19H23F3N4O2 — CID 126795524

IUPAC[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
SMILESCC(C)c1c(C(=O)N2C[C@@H](CO)[C@H](C)C2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H23F3N4O2/c1-11(2)17-15(18(28)25-8-12(3)13(9-25)10-27)7-24-26(17)16-5-4-14(6-23-16)19(20,21)22/h4-7,11-13,27H,8-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyZVIASAUVQPQWTH-OLZOCXBDSA-N
MW396.41 g/mol
LogP3.11
Rot. Bonds4

About [(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone

[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone (PubChem CID 126795524) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is [(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
PubChem CID126795524
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Name[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
SMILESCC(C)c1c(C(=O)N2C[C@@H](CO)[C@H](C)C2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H23F3N4O2/c1-11(2)17-15(18(28)25-8-12(3)13(9-25)10-27)7-24-26(17)16-5-4-14(6-23-16)19(20,21)22/h4-7,11-13,27H,8-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyZVIASAUVQPQWTH-OLZOCXBDSA-N
XLogP3.11
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,6-dimethylmorpholin-4-yl)-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 46430345
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CID 119578900
(3-aminopiperidin-1-yl)-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone;hydrochloride
CID 119379834
(3,3-dimethylpyrrolidin-1-yl)-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 126773642
[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 56541695
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 55604027
(2R)-2-[[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 119369745
N-(2-methylpropyl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 39041621
N-butan-2-yl-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46605564
N-(3-aminobutyl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 119497605
N-piperidin-4-yl-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide;hydrochloride
CID 119388462
2,3-dihydroindol-1-yl-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 39059283

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone?
The IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone (CID 126795524) is [(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone?
The canonical SMILES for [(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone is CC(C)c1c(C(=O)N2C[C@@H](CO)[C@H](C)C2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of [(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone?
The InChIKey is ZVIASAUVQPQWTH-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-11(2)17-15(18(28)25-8-12(3)13(9-25)10-27)7-24-26(17)16-5-4-14(6-23-16)19(20,21)22/h4-7,11-13,27H,8-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of [(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone?
[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone has a molecular weight of 396.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 126795524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).