N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C12H10ClFN4O — CID 5344234

IUPACN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2c(F)cccc2Cl)n[nH]1
InChIInChI=1S/C12H10ClFN4O/c1-7-5-11(17-16-7)12(19)18-15-6-8-9(13)3-2-4-10(8)14/h2-6H,1H3,(H,16,17)(H,18,19)/b15-6+
InChIKeySPAIJSDJZBKPPM-GIDUJCDVSA-N
MW280.69 g/mol
LogP2.27
Rot. Bonds3

About N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 5344234) has the molecular formula C12H10ClFN4O and a molecular weight of 280.69 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID5344234
Molecular FormulaC12H10ClFN4O
Molecular Weight280.69 g/mol
Exact Mass280.05
IUPAC NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2c(F)cccc2Cl)n[nH]1
InChIInChI=1S/C12H10ClFN4O/c1-7-5-11(17-16-7)12(19)18-15-6-8-9(13)3-2-4-10(8)14/h2-6H,1H3,(H,16,17)(H,18,19)/b15-6+
InChIKeySPAIJSDJZBKPPM-GIDUJCDVSA-N
XLogP2.27
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 5344234) is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2c(F)cccc2Cl)n[nH]1.
What is the InChIKey of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is SPAIJSDJZBKPPM-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H10ClFN4O/c1-7-5-11(17-16-7)12(19)18-15-6-8-9(13)3-2-4-10(8)14/h2-6H,1H3,(H,16,17)(H,18,19)/b15-6+.
What are the key properties of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 280.69 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5344234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).