N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide

C18H15ClN4O — CID 6869071

IUPACN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1
InChIInChI=1S/C18H15ClN4O/c1-13-16(12-20-21-18(24)14-8-4-2-5-9-14)17(19)23(22-13)15-10-6-3-7-11-15/h2-12H,1H3,(H,21,24)/b20-12+
InChIKeyHOOPMOKMRLIDDX-UDWIEESQSA-N
MW338.80 g/mol
LogP3.60
Rot. Bonds4

About N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide (PubChem CID 6869071) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
PubChem CID6869071
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1
InChIInChI=1S/C18H15ClN4O/c1-13-16(12-20-21-18(24)14-8-4-2-5-9-14)17(19)23(22-13)15-10-6-3-7-11-15/h2-12H,1H3,(H,21,24)/b20-12+
InChIKeyHOOPMOKMRLIDDX-UDWIEESQSA-N
XLogP3.60
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide?
The IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide (CID 6869071) is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide?
The canonical SMILES for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide?
The InChIKey is HOOPMOKMRLIDDX-UDWIEESQSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-13-16(12-20-21-18(24)14-8-4-2-5-9-14)17(19)23(22-13)15-10-6-3-7-11-15/h2-12H,1H3,(H,21,24)/b20-12+.
What are the key properties of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide?
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide has a molecular weight of 338.80 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 6869071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).