[(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

C14H13F2N3O3 — CID 165177286

IUPAC[(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCOc1ccc(/C=N/OC(=O)c2cn(C)nc2C(F)F)cc1
InChIInChI=1S/C14H13F2N3O3/c1-19-8-11(12(18-19)13(15)16)14(20)22-17-7-9-3-5-10(21-2)6-4-9/h3-8,13H,1-2H3/b17-7+
InChIKeyCRSFPBWGENMAOT-REZTVBANSA-N
MW309.27 g/mol
LogP2.56
Rot. Bonds5

About [(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

[(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 165177286) has the molecular formula C14H13F2N3O3 and a molecular weight of 309.27 g/mol. Its IUPAC name is [(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID165177286
Molecular FormulaC14H13F2N3O3
Molecular Weight309.27 g/mol
Exact Mass309.09
IUPAC Name[(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCOc1ccc(/C=N/OC(=O)c2cn(C)nc2C(F)F)cc1
InChIInChI=1S/C14H13F2N3O3/c1-19-8-11(12(18-19)13(15)16)14(20)22-17-7-9-3-5-10(21-2)6-4-9/h3-8,13H,1-2H3/b17-7+
InChIKeyCRSFPBWGENMAOT-REZTVBANSA-N
XLogP2.56
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of [(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (CID 165177286) is [(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for [(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is COc1ccc(/C=N/OC(=O)c2cn(C)nc2C(F)F)cc1.
What is the InChIKey of [(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is CRSFPBWGENMAOT-REZTVBANSA-N. The full InChI is InChI=1S/C14H13F2N3O3/c1-19-8-11(12(18-19)13(15)16)14(20)22-17-7-9-3-5-10(21-2)6-4-9/h3-8,13H,1-2H3/b17-7+.
What are the key properties of [(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
[(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 309.27 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-methoxyphenyl)methylideneamino] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 165177286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).