(2S,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide

C18H23N5O3 — CID 30864252

IUPAC(2S,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
SMILESCCCCN1C(=O)C[C@@H](C(=O)Nc2ncn[nH]2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C18H23N5O3/c1-3-4-9-23-15(24)10-14(17(25)21-18-19-11-20-22-18)16(23)12-5-7-13(26-2)8-6-12/h5-8,11,14,16H,3-4,9-10H2,1-2H3,(H2,19,20,21,22,25)/t14-,16-/m1/s1
InChIKeyJWMIFMMZCYSSAP-GDBMZVCRSA-N
MW357.41 g/mol
LogP2.14
Rot. Bonds7

About (2S,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide

(2S,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide (PubChem CID 30864252) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
PubChem CID30864252
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(2S,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
SMILESCCCCN1C(=O)C[C@@H](C(=O)Nc2ncn[nH]2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C18H23N5O3/c1-3-4-9-23-15(24)10-14(17(25)21-18-19-11-20-22-18)16(23)12-5-7-13(26-2)8-6-12/h5-8,11,14,16H,3-4,9-10H2,1-2H3,(H2,19,20,21,22,25)/t14-,16-/m1/s1
InChIKeyJWMIFMMZCYSSAP-GDBMZVCRSA-N
XLogP2.14
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-Methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 645489
7-(4-methoxyphenyl)-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5(3H)-one
CID 3419429
N-[1-(4-methoxyphenyl)cyclohexyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 16674697
3-(4-methoxyphenyl)-N-(1H-1,2,4-triazol-3-yl)propanamide
CID 903249
(7S)-7-(4-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 135617309
8-(4-Methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione
CID 137266794
3-(4-methoxyphenyl)-4-phenyl-1-(1H-1,2,4-triazol-5-yl)azetidin-2-one
CID 139233801
3-(4-methoxyphenyl)-4,4-diphenyl-1-(1H-1,2,4-triazol-5-yl)azetidin-2-one
CID 139233808
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 31338086
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 31338088
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 51075123
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 133823202

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (2S,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide (CID 30864252) is (2S,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide is CCCCN1C(=O)C[C@@H](C(=O)Nc2ncn[nH]2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (2S,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide?
The InChIKey is JWMIFMMZCYSSAP-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-3-4-9-23-15(24)10-14(17(25)21-18-19-11-20-22-18)16(23)12-5-7-13(26-2)8-6-12/h5-8,11,14,16H,3-4,9-10H2,1-2H3,(H2,19,20,21,22,25)/t14-,16-/m1/s1.
What are the key properties of (2S,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide?
(2S,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 30864252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).