4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide

C11H12BrFN6O — CID 119056017

IUPAC4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCCn1ncc(/C=N/NC(=O)c2nn(C)cc2Br)c1F
InChIInChI=1S/C11H12BrFN6O/c1-3-19-10(13)7(5-15-19)4-14-16-11(20)9-8(12)6-18(2)17-9/h4-6H,3H2,1-2H3,(H,16,20)/b14-4+
InChIKeyKQPDELJERSQNPX-LNKIKWGQSA-N
MW343.16 g/mol
LogP1.30
Rot. Bonds4

About 4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide

4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide (PubChem CID 119056017) has the molecular formula C11H12BrFN6O and a molecular weight of 343.16 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
PubChem CID119056017
Molecular FormulaC11H12BrFN6O
Molecular Weight343.16 g/mol
Exact Mass342.02
IUPAC Name4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCCn1ncc(/C=N/NC(=O)c2nn(C)cc2Br)c1F
InChIInChI=1S/C11H12BrFN6O/c1-3-19-10(13)7(5-15-19)4-14-16-11(20)9-8(12)6-18(2)17-9/h4-6H,3H2,1-2H3,(H,16,20)/b14-4+
InChIKeyKQPDELJERSQNPX-LNKIKWGQSA-N
XLogP1.30
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 51.30
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 4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide (CID 119056017) is 4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide is CCn1ncc(/C=N/NC(=O)c2nn(C)cc2Br)c1F.
What is the InChIKey of 4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The InChIKey is KQPDELJERSQNPX-LNKIKWGQSA-N. The full InChI is InChI=1S/C11H12BrFN6O/c1-3-19-10(13)7(5-15-19)4-14-16-11(20)9-8(12)6-18(2)17-9/h4-6H,3H2,1-2H3,(H,16,20)/b14-4+.
What are the key properties of 4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide?
4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide has a molecular weight of 343.16 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 119056017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).