N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide

C14H13ClN4O2 — CID 3578448

IUPACN-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
SMILESO=C(Cc1cc(=O)[nH][nH]1)NN=CC(Cl)=Cc1ccccc1
InChIInChI=1S/C14H13ClN4O2/c15-11(6-10-4-2-1-3-5-10)9-16-18-13(20)7-12-8-14(21)19-17-12/h1-6,8-9H,7H2,(H,18,20)(H2,17,19,21)
InChIKeyFBZXVLKGAAWMCE-UHFFFAOYSA-N
MW304.74 g/mol
LogP1.63
Rot. Bonds5

About N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide

N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (PubChem CID 3578448) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
PubChem CID3578448
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC NameN-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
SMILESO=C(Cc1cc(=O)[nH][nH]1)NN=CC(Cl)=Cc1ccccc1
InChIInChI=1S/C14H13ClN4O2/c15-11(6-10-4-2-1-3-5-10)9-16-18-13(20)7-12-8-14(21)19-17-12/h1-6,8-9H,7H2,(H,18,20)(H2,17,19,21)
InChIKeyFBZXVLKGAAWMCE-UHFFFAOYSA-N
XLogP1.63
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[(Z)-(3-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 6132035
N-[(Z)-anthracen-9-ylmethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 6132034
N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-pyridin-1-ium-1-ylacetamide
CID 6862524
N-[(4-methylphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 4504862
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 5424889
N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 8879180
N-[(2-methoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 4504864
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-4-fluorobenzamide
CID 3883707
N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-(4-methoxyphenoxy)acetamide
CID 9315920
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-hydroxybenzamide
CID 4587352
N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 129437702
N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrrole-2-carboxamide
CID 9025596

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The IUPAC name of N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (CID 3578448) is N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.
What is the SMILES notation for N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The canonical SMILES for N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is O=C(Cc1cc(=O)[nH][nH]1)NN=CC(Cl)=Cc1ccccc1.
What is the InChIKey of N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The InChIKey is FBZXVLKGAAWMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2/c15-11(6-10-4-2-1-3-5-10)9-16-18-13(20)7-12-8-14(21)19-17-12/h1-6,8-9H,7H2,(H,18,20)(H2,17,19,21).
What are the key properties of N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide has a molecular weight of 304.74 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is sourced from PubChem (CID 3578448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).