3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide

C21H22N4O3 — CID 98296708

IUPAC3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide
SMILESCC1=NNC(=O)[C@H]1CCC(=O)N/N=C\c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H22N4O3/c1-15-19(21(27)25-23-15)10-11-20(26)24-22-13-17-8-5-9-18(12-17)28-14-16-6-3-2-4-7-16/h2-9,12-13,19H,10-11,14H2,1H3,(H,24,26)(H,25,27)/b22-13-/t19-/m0/s1
InChIKeyMPVAOKBGUKGGHS-CVHFWEDTSA-N
MW378.43 g/mol
LogP2.62
Rot. Bonds8

About 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide

3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide (PubChem CID 98296708) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide
PubChem CID98296708
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide
SMILESCC1=NNC(=O)[C@H]1CCC(=O)N/N=C\c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H22N4O3/c1-15-19(21(27)25-23-15)10-11-20(26)24-22-13-17-8-5-9-18(12-17)28-14-16-6-3-2-4-7-16/h2-9,12-13,19H,10-11,14H2,1H3,(H,24,26)(H,25,27)/b22-13-/t19-/m0/s1
InChIKeyMPVAOKBGUKGGHS-CVHFWEDTSA-N
XLogP2.62
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]propanamide
CID 6048866
N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98095234
N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride
CID 171156835
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-N'-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 98079441
2-phenyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 932175
N-[(Z)-(2-chlorophenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98451807
2-(2,6-dimethylanilino)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6052254
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5405345
3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 5402676
methyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 3955711
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
N-[(3-phenylmethoxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 922326

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide (CID 98296708) is 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide is CC1=NNC(=O)[C@H]1CCC(=O)N/N=C\c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide?
The InChIKey is MPVAOKBGUKGGHS-CVHFWEDTSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-15-19(21(27)25-23-15)10-11-20(26)24-22-13-17-8-5-9-18(12-17)28-14-16-6-3-2-4-7-16/h2-9,12-13,19H,10-11,14H2,1H3,(H,24,26)(H,25,27)/b22-13-/t19-/m0/s1.
What are the key properties of 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide?
3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide has a molecular weight of 378.43 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 98296708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).