N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide

C18H14ClFN4O — CID 6865415

IUPACN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1F
InChIInChI=1S/C18H14ClFN4O/c1-12-15(17(19)24(23-12)13-7-3-2-4-8-13)11-21-22-18(25)14-9-5-6-10-16(14)20/h2-11H,1H3,(H,22,25)/b21-11+
InChIKeyVSMQSUVRUZWDCC-SRZZPIQSSA-N
MW356.79 g/mol
LogP3.74
Rot. Bonds4

About N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide (PubChem CID 6865415) has the molecular formula C18H14ClFN4O and a molecular weight of 356.79 g/mol. Its IUPAC name is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide
PubChem CID6865415
Molecular FormulaC18H14ClFN4O
Molecular Weight356.79 g/mol
Exact Mass356.08
IUPAC NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1F
InChIInChI=1S/C18H14ClFN4O/c1-12-15(17(19)24(23-12)13-7-3-2-4-8-13)11-21-22-18(25)14-9-5-6-10-16(14)20/h2-11H,1H3,(H,22,25)/b21-11+
InChIKeyVSMQSUVRUZWDCC-SRZZPIQSSA-N
XLogP3.74
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 53.74
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

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 6884937
5-(4-Chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide (12k)
CID 76321035
N-(2-Chloro-4-Fluorobenzyl)-4-[(3,5-Dimethyl-1h-Pyrazol-1-Yl)methyl]benzamide
CID 91820715
5-(4-Chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]-N-(azepan-1-yl)-1H-pyrazole-3-carboxamide (12l)
CID 129010781
4-chloro-1-(2-fluorobenzoyl)-3,5-dimethyl-1H-pyrazole
CID 674640
1-(4-chloro-2,3-difluorobenzoyl)-3,5-dimethyl-1H-pyrazole
CID 2211769
N'-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-4-fluorobenzohydrazide
CID 6874619
4-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 1303969
3-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-phenyl-2-propen-1-one
CID 6048412
3-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-2-propen-1-one
CID 6109270
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide
CID 2740687
N-[4-[3,5-Bis(trifluoromethyl)-1H-pyrazole-1-yl]phenyl]-2-chlorobenzamide
CID 9845758

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide?
The IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide (CID 6865415) is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide.
What is the SMILES notation for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide?
The canonical SMILES for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1F.
What is the InChIKey of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide?
The InChIKey is VSMQSUVRUZWDCC-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H14ClFN4O/c1-12-15(17(19)24(23-12)13-7-3-2-4-8-13)11-21-22-18(25)14-9-5-6-10-16(14)20/h2-11H,1H3,(H,22,25)/b21-11+.
What are the key properties of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide?
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide has a molecular weight of 356.79 g/mol, XLogP of 3.74, 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]-2-fluorobenzamide is sourced from PubChem (CID 6865415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).