N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide

C16H17ClN4O2 — CID 129437702

IUPACN-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
SMILESCC1=NNC(=O)[C@H]1CCC(=O)NN=C/C(Cl)=C\c1ccccc1
InChIInChI=1S/C16H17ClN4O2/c1-11-14(16(23)21-19-11)7-8-15(22)20-18-10-13(17)9-12-5-3-2-4-6-12/h2-6,9-10,14H,7-8H2,1H3,(H,20,22)(H,21,23)/b13-9+,18-10?/t14-/m0/s1
InChIKeyBDBGABQEMOMFFP-ULGIHLKWSA-N
MW332.79 g/mol
LogP2.27
Rot. Bonds6

About N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide

N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide (PubChem CID 129437702) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
PubChem CID129437702
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC NameN-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
SMILESCC1=NNC(=O)[C@H]1CCC(=O)NN=C/C(Cl)=C\c1ccccc1
InChIInChI=1S/C16H17ClN4O2/c1-11-14(16(23)21-19-11)7-8-15(22)20-18-10-13(17)9-12-5-3-2-4-6-12/h2-6,9-10,14H,7-8H2,1H3,(H,20,22)(H,21,23)/b13-9+,18-10?/t14-/m0/s1
InChIKeyBDBGABQEMOMFFP-ULGIHLKWSA-N
XLogP2.27
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide
CID 2868442
N-[(Z)-(2-chlorophenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98451807
N-[(E)-(2-chlorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98129294
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]propanamide
CID 6048866
3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide
CID 98296708
N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride
CID 171156835
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 136780667
N-[(E)-(2-fluorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98064648
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
CID 6303742
3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 5402676
N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98095234
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 5019917

Frequently Asked Questions

What is the IUPAC name of N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide?
The IUPAC name of N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide (CID 129437702) is N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide.
What is the SMILES notation for N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide?
The canonical SMILES for N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide is CC1=NNC(=O)[C@H]1CCC(=O)NN=C/C(Cl)=C\c1ccccc1.
What is the InChIKey of N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide?
The InChIKey is BDBGABQEMOMFFP-ULGIHLKWSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-11-14(16(23)21-19-11)7-8-15(22)20-18-10-13(17)9-12-5-3-2-4-6-12/h2-6,9-10,14H,7-8H2,1H3,(H,20,22)(H,21,23)/b13-9+,18-10?/t14-/m0/s1.
What are the key properties of N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide?
N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide has a molecular weight of 332.79 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide is sourced from PubChem (CID 129437702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).