(3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide

C16H19N5O2 — CID 164636343

IUPAC(3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CCN(C(=O)c2cc(C)ccc2-n2cnnc2)C1
InChIInChI=1S/C16H19N5O2/c1-11-3-4-14(21-9-18-19-10-21)13(7-11)16(23)20-6-5-12(8-20)15(22)17-2/h3-4,7,9-10,12H,5-6,8H2,1-2H3,(H,17,22)/t12-/m0/s1
InChIKeyJEDKITWKVMNMPY-LBPRGKRZSA-N
MW313.36 g/mol
LogP0.78
Rot. Bonds3

About (3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide

(3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide (PubChem CID 164636343) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide
PubChem CID164636343
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CCN(C(=O)c2cc(C)ccc2-n2cnnc2)C1
InChIInChI=1S/C16H19N5O2/c1-11-3-4-14(21-9-18-19-10-21)13(7-11)16(23)20-6-5-12(8-20)15(22)17-2/h3-4,7,9-10,12H,5-6,8H2,1-2H3,(H,17,22)/t12-/m0/s1
InChIKeyJEDKITWKVMNMPY-LBPRGKRZSA-N
XLogP0.78
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluoro-4-methylbenzoyl)-N-methylpyrrolidine-3-carboxamide
CID 91795304
(3-methoxypiperidin-1-yl)-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone
CID 136539554
[(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone
CID 155960637
1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 154787765
1-(2-amino-5-methylbenzoyl)pyrrolidine-3-carboxamide
CID 114081662
1-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-methylpiperidine-4-carboxamide
CID 55607540
1-(2-bromo-3-methylbenzoyl)-N-methylpiperidine-3-carboxamide
CID 103854324
1-(4-fluoro-2-methylbenzoyl)-N-methylpiperidine-3-carboxamide
CID 103820449
(3S)-N-methyl-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carboxamide
CID 95839704
(4-chloropiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 63390640
1-(5-bromo-2-hydroxybenzoyl)-N-methylpiperidine-4-carboxamide
CID 47142739
1-(3-chloro-4-fluorobenzoyl)-N-methylpyrrolidine-3-carboxamide
CID 91784718

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide (CID 164636343) is (3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide is CNC(=O)[C@H]1CCN(C(=O)c2cc(C)ccc2-n2cnnc2)C1.
What is the InChIKey of (3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide?
The InChIKey is JEDKITWKVMNMPY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-11-3-4-14(21-9-18-19-10-21)13(7-11)16(23)20-6-5-12(8-20)15(22)17-2/h3-4,7,9-10,12H,5-6,8H2,1-2H3,(H,17,22)/t12-/m0/s1.
What are the key properties of (3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide?
(3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-1-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 164636343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).