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

C15H17N5O4 — CID 29130710

IUPAC(3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3ncn[nH]3)CC2=O)c(OC)c1
InChIInChI=1S/C15H17N5O4/c1-23-10-3-4-11(12(6-10)24-2)20-7-9(5-13(20)21)14(22)18-15-16-8-17-19-15/h3-4,6,8-9H,5,7H2,1-2H3,(H2,16,17,18,19,22)/t9-/m0/s1
InChIKeyTYQARXYEWVYPHV-VIFPVBQESA-N
MW331.33 g/mol
LogP0.81
Rot. Bonds5

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

(3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide (PubChem CID 29130710) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
PubChem CID29130710
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name(3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3ncn[nH]3)CC2=O)c(OC)c1
InChIInChI=1S/C15H17N5O4/c1-23-10-3-4-11(12(6-10)24-2)20-7-9(5-13(20)21)14(22)18-15-16-8-17-19-15/h3-4,6,8-9H,5,7H2,1-2H3,(H2,16,17,18,19,22)/t9-/m0/s1
InChIKeyTYQARXYEWVYPHV-VIFPVBQESA-N
XLogP0.81
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 51148416
(3R)-1-(2,4-dimethoxyphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40720280
(3R)-N-(4-acetamidophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351652
(3R)-1-(2,4-dimethoxyphenyl)-N-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29137137
N-(3,4-dichlorophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55335202
(3R)-1-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351533
(3S)-N-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351333
N-(2,5-difluorophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51158561
methyl 4-[[(3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9351557
N-(5-amino-2-methylphenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120568987
1-(2,4-dimethoxyphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500040
1-(2,4-dimethoxyphenyl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 112762981

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide (CID 29130710) is (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)Nc3ncn[nH]3)CC2=O)c(OC)c1.
What is the InChIKey of (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide?
The InChIKey is TYQARXYEWVYPHV-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17N5O4/c1-23-10-3-4-11(12(6-10)24-2)20-7-9(5-13(20)21)14(22)18-15-16-8-17-19-15/h3-4,6,8-9H,5,7H2,1-2H3,(H2,16,17,18,19,22)/t9-/m0/s1.
What are the key properties of (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide?
(3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide has a molecular weight of 331.33 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-dimethoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 29130710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).