N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride

C21H23ClN6O2 — CID 126791872

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccc(N2CC(C(=O)Nc3ccc(-c4n[nH]c(CN)n4)cc3)CC2=O)cc1.Cl
InChIInChI=1S/C21H22N6O2.ClH/c1-13-2-8-17(9-3-13)27-12-15(10-19(27)28)21(29)23-16-6-4-14(5-7-16)20-24-18(11-22)25-26-20;/h2-9,15H,10-12,22H2,1H3,(H,23,29)(H,24,25,26);1H
InChIKeyVBXBGTXRCIJXPE-UHFFFAOYSA-N
MW426.91 g/mol
LogP2.65
Rot. Bonds5

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (PubChem CID 126791872) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
PubChem CID126791872
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccc(N2CC(C(=O)Nc3ccc(-c4n[nH]c(CN)n4)cc3)CC2=O)cc1.Cl
InChIInChI=1S/C21H22N6O2.ClH/c1-13-2-8-17(9-3-13)27-12-15(10-19(27)28)21(29)23-16-6-4-14(5-7-16)20-24-18(11-22)25-26-20;/h2-9,15H,10-12,22H2,1H3,(H,23,29)(H,24,25,26);1H
InChIKeyVBXBGTXRCIJXPE-UHFFFAOYSA-N
XLogP2.65
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 120566669
(3R)-1-(4-methoxyphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 974529
(3S)-N-(4-ethylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 739797
(3R)-1-(4-ethylphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 680412
(3S)-1-(4-bromophenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1109935
1-(4-methylphenyl)-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide
CID 2963146
(3R)-N-(4-methylphenyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 40977067
N-(4-methylphenyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 17201834
(3R)-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 880261
(3S)-N-[4-(cyanomethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9260437
1-(4-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 44828263
1-(4-ethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 56524766

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (CID 126791872) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is Cc1ccc(N2CC(C(=O)Nc3ccc(-c4n[nH]c(CN)n4)cc3)CC2=O)cc1.Cl.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is VBXBGTXRCIJXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2.ClH/c1-13-2-8-17(9-3-13)27-12-15(10-19(27)28)21(29)23-16-6-4-14(5-7-16)20-24-18(11-22)25-26-20;/h2-9,15H,10-12,22H2,1H3,(H,23,29)(H,24,25,26);1H.
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 426.91 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 126791872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).