2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide

C18H15ClN4O — CID 6899907

IUPAC2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
SMILESO=C(CCl)N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C18H15ClN4O/c19-11-17(24)21-20-12-15-13-23(16-9-5-2-6-10-16)22-18(15)14-7-3-1-4-8-14/h1-10,12-13H,11H2,(H,21,24)/b20-12+
InChIKeyRYAINBXXNZAADH-UDWIEESQSA-N
MW338.80 g/mol
LogP3.23
Rot. Bonds5

About 2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide

2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 6899907) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
PubChem CID6899907
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
SMILESO=C(CCl)N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C18H15ClN4O/c19-11-17(24)21-20-12-15-13-23(16-9-5-2-6-10-16)22-18(15)14-7-3-1-4-8-14/h1-10,12-13H,11H2,(H,21,24)/b20-12+
InChIKeyRYAINBXXNZAADH-UDWIEESQSA-N
XLogP3.23
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenoxy)-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 1043473
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 40646787
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide
CID 2815351
N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide
CID 6026582
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-hydroxybenzamide
CID 6906212
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide
CID 2856899
N-(2-chlorophenyl)-N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]oxamide
CID 51061323
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-hydroxybenzamide
CID 1051210
2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4232503
N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide
CID 7270875
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 6309102

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide (CID 6899907) is 2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide is O=C(CCl)N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is RYAINBXXNZAADH-UDWIEESQSA-N. The full InChI is InChI=1S/C18H15ClN4O/c19-11-17(24)21-20-12-15-13-23(16-9-5-2-6-10-16)22-18(15)14-7-3-1-4-8-14/h1-10,12-13H,11H2,(H,21,24)/b20-12+.
What are the key properties of 2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide?
2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 338.80 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 6899907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).