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

C19H16ClFN4O — CID 6893101

IUPACN-[(E)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1ccccc1
InChIInChI=1S/C19H16ClFN4O/c1-13-17(11-22-23-19(26)15-5-3-2-4-6-15)18(20)25(24-13)12-14-7-9-16(21)10-8-14/h2-11H,12H2,1H3,(H,23,26)/b22-11+
InChIKeyYJHPCZSLPBAWCS-SSDVNMTOSA-N
MW370.82 g/mol
LogP3.80
Rot. Bonds5

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

N-[(E)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide (PubChem CID 6893101) has the molecular formula C19H16ClFN4O and a molecular weight of 370.82 g/mol. Its IUPAC name is N-[(E)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide
PubChem CID6893101
Molecular FormulaC19H16ClFN4O
Molecular Weight370.82 g/mol
Exact Mass370.10
IUPAC NameN-[(E)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1ccccc1
InChIInChI=1S/C19H16ClFN4O/c1-13-17(11-22-23-19(26)15-5-3-2-4-6-15)18(20)25(24-13)12-14-7-9-16(21)10-8-14/h2-11H,12H2,1H3,(H,23,26)/b22-11+
InChIKeyYJHPCZSLPBAWCS-SSDVNMTOSA-N
XLogP3.80
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 53.80
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-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide (CID 6893101) is N-[(E)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is YJHPCZSLPBAWCS-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H16ClFN4O/c1-13-17(11-22-23-19(26)15-5-3-2-4-6-15)18(20)25(24-13)12-14-7-9-16(21)10-8-14/h2-11H,12H2,1H3,(H,23,26)/b22-11+.
What are the key properties of N-[(E)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide?
N-[(E)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 370.82 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 6893101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).