5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide

C22H22N4O3 — CID 134397726

IUPAC5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide
SMILESC=CCOc1ccc(CC(C=O)NC(=O)c2cc(C)nn2-c2ccccn2)cc1
InChIInChI=1S/C22H22N4O3/c1-3-12-29-19-9-7-17(8-10-19)14-18(15-27)24-22(28)20-13-16(2)25-26(20)21-6-4-5-11-23-21/h3-11,13,15,18H,1,12,14H2,2H3,(H,24,28)
InChIKeyAAYYIERATPWKOQ-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.68
Rot. Bonds9

About 5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide

5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide (PubChem CID 134397726) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide
PubChem CID134397726
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide
SMILESC=CCOc1ccc(CC(C=O)NC(=O)c2cc(C)nn2-c2ccccn2)cc1
InChIInChI=1S/C22H22N4O3/c1-3-12-29-19-9-7-17(8-10-19)14-18(15-27)24-22(28)20-13-16(2)25-26(20)21-6-4-5-11-23-21/h3-11,13,15,18H,1,12,14H2,2H3,(H,24,28)
InChIKeyAAYYIERATPWKOQ-UHFFFAOYSA-N
XLogP2.68
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-methyl-2-pyridin-2-ylpyrazole-3-carbonyl)amino]-2-oxo-4-phenylbutanoic acid
CID 153386087
5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1-phenylpyrazole-3-carboxamide;5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-2-phenylpyrazole-3-carboxamide
CID 142317142
N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)-4-phenoxybenzamide
CID 112772631
N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-pyridin-2-ylbenzamide
CID 20666700
N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide
CID 134396791
(2R)-2-methoxy-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)-2-phenylacetamide
CID 124616132
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
CID 142753634
2-[4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl]-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide
CID 46986305
N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)cyclopropanecarboxamide
CID 3966984
N-(1-chloro-3-phenylpropan-2-yl)-2,5-dimethylpyrazole-3-carboxamide
CID 114300362
methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate
CID 102183908
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[4-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxamide
CID 142753807

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide (CID 134397726) is 5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide is C=CCOc1ccc(CC(C=O)NC(=O)c2cc(C)nn2-c2ccccn2)cc1.
What is the InChIKey of 5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide?
The InChIKey is AAYYIERATPWKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-12-29-19-9-7-17(8-10-19)14-18(15-27)24-22(28)20-13-16(2)25-26(20)21-6-4-5-11-23-21/h3-11,13,15,18H,1,12,14H2,2H3,(H,24,28).
What are the key properties of 5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide?
5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 134397726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).