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

C18H23N5O3 — CID 42954260

IUPAC1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
SMILESCCCCN1C(=O)CC(C(=O)Nc2ncn[nH]2)C1c1ccc(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)
InChIKeyJWMIFMMZCYSSAP-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.14
Rot. Bonds7

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

1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide (PubChem CID 42954260) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
PubChem CID42954260
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
SMILESCCCCN1C(=O)CC(C(=O)Nc2ncn[nH]2)C1c1ccc(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)
InChIKeyJWMIFMMZCYSSAP-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide (CID 42954260) is 1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide is CCCCN1C(=O)CC(C(=O)Nc2ncn[nH]2)C1c1ccc(OC)cc1.
What is the InChIKey of 1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide?
The InChIKey is JWMIFMMZCYSSAP-UHFFFAOYSA-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).
What are the key properties of 1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide?
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 1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42954260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).