2-(4-chlorophenyl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide

C16H19ClN4O — CID 6875136

IUPAC2-(4-chlorophenyl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide
SMILESCCn1nc(C)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1C
InChIInChI=1S/C16H19ClN4O/c1-4-21-12(3)15(11(2)20-21)10-18-19-16(22)9-13-5-7-14(17)8-6-13/h5-8,10H,4,9H2,1-3H3,(H,19,22)/b18-10+
InChIKeySRBIYQBIZXBGSS-VCHYOVAHSA-N
MW318.81 g/mol
LogP2.87
Rot. Bonds5

About 2-(4-chlorophenyl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide

2-(4-chlorophenyl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 6875136) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide
PubChem CID6875136
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name2-(4-chlorophenyl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide
SMILESCCn1nc(C)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1C
InChIInChI=1S/C16H19ClN4O/c1-4-21-12(3)15(11(2)20-21)10-18-19-16(22)9-13-5-7-14(17)8-6-13/h5-8,10H,4,9H2,1-3H3,(H,19,22)/b18-10+
InChIKeySRBIYQBIZXBGSS-VCHYOVAHSA-N
XLogP2.87
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.87
H-Bond Donors ≤ 51
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-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzohydrazide
CID 947630
N-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 23654661
N-[(2,4-dichlorophenyl)methyl]-2-(1,4-dimethylpyrazol-5-yl)acetamide
CID 25061573
2-(4-(4-chlorophenethyl)-1-ethyl-3-methyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 25063628
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106658
N-[(2-chloro-4-fluorophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 25106660
4-chloro-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)benzamide
CID 832057
4-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzohydrazide
CID 840730
4-chloro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 703686
4-chloro-N'-[(1-ethyl-1H-pyrazol-4-yl)methylene]benzohydrazide
CID 5410821
N-[(E)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide
CID 6893101
N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide
CID 6905353

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide (CID 6875136) is 2-(4-chlorophenyl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide is CCn1nc(C)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1C.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is SRBIYQBIZXBGSS-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-4-21-12(3)15(11(2)20-21)10-18-19-16(22)9-13-5-7-14(17)8-6-13/h5-8,10H,4,9H2,1-3H3,(H,19,22)/b18-10+.
What are the key properties of 2-(4-chlorophenyl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide?
2-(4-chlorophenyl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 318.81 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 6875136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).