N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C12H12F4N6O — CID 124851664

IUPACN-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCn1ncc(/C=N\NC(=O)c2cc(C(F)(F)F)nn2C)c1F
InChIInChI=1S/C12H12F4N6O/c1-3-22-10(13)7(6-18-22)5-17-19-11(23)8-4-9(12(14,15)16)20-21(8)2/h4-6H,3H2,1-2H3,(H,19,23)/b17-5-
InChIKeySRPOXGDIGGZFNI-ZWSORDCHSA-N
MW332.26 g/mol
LogP1.56
Rot. Bonds4

About N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 124851664) has the molecular formula C12H12F4N6O and a molecular weight of 332.26 g/mol. Its IUPAC name is N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID124851664
Molecular FormulaC12H12F4N6O
Molecular Weight332.26 g/mol
Exact Mass332.10
IUPAC NameN-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCn1ncc(/C=N\NC(=O)c2cc(C(F)(F)F)nn2C)c1F
InChIInChI=1S/C12H12F4N6O/c1-3-22-10(13)7(6-18-22)5-17-19-11(23)8-4-9(12(14,15)16)20-21(8)2/h4-6H,3H2,1-2H3,(H,19,23)/b17-5-
InChIKeySRPOXGDIGGZFNI-ZWSORDCHSA-N
XLogP1.56
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 124851664) is N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CCn1ncc(/C=N\NC(=O)c2cc(C(F)(F)F)nn2C)c1F.
What is the InChIKey of N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is SRPOXGDIGGZFNI-ZWSORDCHSA-N. The full InChI is InChI=1S/C12H12F4N6O/c1-3-22-10(13)7(6-18-22)5-17-19-11(23)8-4-9(12(14,15)16)20-21(8)2/h4-6H,3H2,1-2H3,(H,19,23)/b17-5-.
What are the key properties of N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 332.26 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 124851664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).