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

C14H12ClFN4O — CID 6889059

IUPACN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-cyclopropyl-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1c(F)cccc1Cl)c1cc(C2CC2)[nH]n1
InChIInChI=1S/C14H12ClFN4O/c15-10-2-1-3-11(16)9(10)7-17-20-14(21)13-6-12(18-19-13)8-4-5-8/h1-3,6-8H,4-5H2,(H,18,19)(H,20,21)/b17-7+
InChIKeyWFWZOWHFCSUXSY-REZTVBANSA-N
MW306.73 g/mol
LogP2.84
Rot. Bonds4

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

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-cyclopropyl-1H-pyrazole-3-carboxamide (PubChem CID 6889059) has the molecular formula C14H12ClFN4O and a molecular weight of 306.73 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-cyclopropyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-cyclopropyl-1H-pyrazole-3-carboxamide
PubChem CID6889059
Molecular FormulaC14H12ClFN4O
Molecular Weight306.73 g/mol
Exact Mass306.07
IUPAC NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-cyclopropyl-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1c(F)cccc1Cl)c1cc(C2CC2)[nH]n1
InChIInChI=1S/C14H12ClFN4O/c15-10-2-1-3-11(16)9(10)7-17-20-14(21)13-6-12(18-19-13)8-4-5-8/h1-3,6-8H,4-5H2,(H,18,19)(H,20,21)/b17-7+
InChIKeyWFWZOWHFCSUXSY-REZTVBANSA-N
XLogP2.84
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 52.84
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-cyclopropyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-cyclopropyl-1H-pyrazole-3-carboxamide (CID 6889059) is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-cyclopropyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-cyclopropyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-cyclopropyl-1H-pyrazole-3-carboxamide is O=C(N/N=C/c1c(F)cccc1Cl)c1cc(C2CC2)[nH]n1.
What is the InChIKey of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-cyclopropyl-1H-pyrazole-3-carboxamide?
The InChIKey is WFWZOWHFCSUXSY-REZTVBANSA-N. The full InChI is InChI=1S/C14H12ClFN4O/c15-10-2-1-3-11(16)9(10)7-17-20-14(21)13-6-12(18-19-13)8-4-5-8/h1-3,6-8H,4-5H2,(H,18,19)(H,20,21)/b17-7+.
What are the key properties of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-cyclopropyl-1H-pyrazole-3-carboxamide?
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-cyclopropyl-1H-pyrazole-3-carboxamide has a molecular weight of 306.73 g/mol, XLogP of 2.84, 4 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-cyclopropyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6889059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).