[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone

C22H22FN3O — CID 97006193

IUPAC[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
SMILESCc1ccc([C@H]2CCCN2C(=O)c2ccn(-c3ccccc3F)n2)cc1C
InChIInChI=1S/C22H22FN3O/c1-15-9-10-17(14-16(15)2)20-8-5-12-25(20)22(27)19-11-13-26(24-19)21-7-4-3-6-18(21)23/h3-4,6-7,9-11,13-14,20H,5,8,12H2,1-2H3/t20-/m1/s1
InChIKeyLVCINJMQFNOQRE-HXUWFJFHSA-N
MW363.44 g/mol
LogP4.61
Rot. Bonds3

About [(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone

[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone (PubChem CID 97006193) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is [(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
PubChem CID97006193
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
SMILESCc1ccc([C@H]2CCCN2C(=O)c2ccn(-c3ccccc3F)n2)cc1C
InChIInChI=1S/C22H22FN3O/c1-15-9-10-17(14-16(15)2)20-8-5-12-25(20)22(27)19-11-13-26(24-19)21-7-4-3-6-18(21)23/h3-4,6-7,9-11,13-14,20H,5,8,12H2,1-2H3/t20-/m1/s1
InChIKeyLVCINJMQFNOQRE-HXUWFJFHSA-N
XLogP4.61
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
CID 124689358
[1-(2-fluorophenyl)pyrazol-3-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55877287
(3-fluoro-4-methylphenyl)-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
CID 55879541
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(3-fluorophenyl)pyrazol-3-yl]methanone
CID 47847599
[1-(2-fluorophenyl)pyrazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119487860
N-(3,4-dimethylphenyl)-1-(2-fluorophenyl)pyrazole-3-carboxamide
CID 55648066
3-amino-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124509659
(1-ethylpyrazol-3-yl)-[2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747092
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-3-yl)methanone
CID 55758691
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 55668774
[(3S)-3-aminopyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
CID 124574217
[1-(4-fluorophenyl)pyrazol-3-yl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 86980678

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The IUPAC name of [(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone (CID 97006193) is [(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone is Cc1ccc([C@H]2CCCN2C(=O)c2ccn(-c3ccccc3F)n2)cc1C.
What is the InChIKey of [(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The InChIKey is LVCINJMQFNOQRE-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-15-9-10-17(14-16(15)2)20-8-5-12-25(20)22(27)19-11-13-26(24-19)21-7-4-3-6-18(21)23/h3-4,6-7,9-11,13-14,20H,5,8,12H2,1-2H3/t20-/m1/s1.
What are the key properties of [(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone has a molecular weight of 363.44 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 97006193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).