N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide

C17H19N5O2 — CID 166421110

IUPACN-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCCC1C(=O)Nc1ccc(C)cc1-c1ncn[nH]1
InChIInChI=1S/C17H19N5O2/c1-3-15(23)22-8-4-5-14(22)17(24)20-13-7-6-11(2)9-12(13)16-18-10-19-21-16/h3,6-7,9-10,14H,1,4-5,8H2,2H3,(H,20,24)(H,18,19,21)
InChIKeyHCYKXHHDQHNMHB-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.90
Rot. Bonds4

About N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide

N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 166421110) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID166421110
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC NameN-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCCC1C(=O)Nc1ccc(C)cc1-c1ncn[nH]1
InChIInChI=1S/C17H19N5O2/c1-3-15(23)22-8-4-5-14(22)17(24)20-13-7-6-11(2)9-12(13)16-18-10-19-21-16/h3,6-7,9-10,14H,1,4-5,8H2,2H3,(H,20,24)(H,18,19,21)
InChIKeyHCYKXHHDQHNMHB-UHFFFAOYSA-N
XLogP1.90
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-prop-2-enoyl-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]piperidine-3-carboxamide
CID 167799793
(2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide
CID 125139648
4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 167966657
(2S)-N-(2-chloro-4-methylphenyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 95653604
1-(2,2-dimethylpropanoyl)-N-(2-hydroxy-4-methylphenyl)pyrrolidine-2-carboxamide
CID 47050528
(2R)-2-[(5-methyl-1H-pyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 155225300
N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166410994
(2S)-1-acetyl-N-[2-(ethylamino)-4-methylphenyl]pyrrolidine-2-carboxamide
CID 99833431
tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304
N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166411006
1-(2-phenylacetyl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide
CID 136525808
1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 119791314

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 166421110) is N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCCC1C(=O)Nc1ccc(C)cc1-c1ncn[nH]1.
What is the InChIKey of N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is HCYKXHHDQHNMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-3-15(23)22-8-4-5-14(22)17(24)20-13-7-6-11(2)9-12(13)16-18-10-19-21-16/h3,6-7,9-10,14H,1,4-5,8H2,2H3,(H,20,24)(H,18,19,21).
What are the key properties of N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166421110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).