(E)-N-(1-bromoethenyl)-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluorobut-2-enimidamide

C12H14BrFN4 — CID 90383894

IUPAC(E)-N-(1-bromoethenyl)-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluorobut-2-enimidamide
SMILESC=C(Br)NC(=N/c1cc(C2CC2)[nH]n1)/C(F)=C\C
InChIInChI=1S/C12H14BrFN4/c1-3-9(14)12(15-7(2)13)16-11-6-10(17-18-11)8-4-5-8/h3,6,8H,2,4-5H2,1H3,(H2,15,16,17,18)/b9-3+
InChIKeyVXXVGHYYHCVTPP-YCRREMRBSA-N
MW313.17 g/mol
LogP3.65
Rot. Bonds4

About (E)-N-(1-bromoethenyl)-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluorobut-2-enimidamide

(E)-N-(1-bromoethenyl)-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluorobut-2-enimidamide (PubChem CID 90383894) has the molecular formula C12H14BrFN4 and a molecular weight of 313.17 g/mol. Its IUPAC name is (E)-N-(1-bromoethenyl)-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluorobut-2-enimidamide.

Molecular Properties

Compound Name(E)-N-(1-bromoethenyl)-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluorobut-2-enimidamide
PubChem CID90383894
Molecular FormulaC12H14BrFN4
Molecular Weight313.17 g/mol
Exact Mass312.04
IUPAC Name(E)-N-(1-bromoethenyl)-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluorobut-2-enimidamide
SMILESC=C(Br)NC(=N/c1cc(C2CC2)[nH]n1)/C(F)=C\C
InChIInChI=1S/C12H14BrFN4/c1-3-9(14)12(15-7(2)13)16-11-6-10(17-18-11)8-4-5-8/h3,6,8H,2,4-5H2,1H3,(H2,15,16,17,18)/b9-3+
InChIKeyVXXVGHYYHCVTPP-YCRREMRBSA-N
XLogP3.65
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-bromoethenyl)-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluorobut-2-enimidamide?
The IUPAC name of (E)-N-(1-bromoethenyl)-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluorobut-2-enimidamide (CID 90383894) is (E)-N-(1-bromoethenyl)-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluorobut-2-enimidamide.
What is the SMILES notation for (E)-N-(1-bromoethenyl)-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluorobut-2-enimidamide?
The canonical SMILES for (E)-N-(1-bromoethenyl)-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluorobut-2-enimidamide is C=C(Br)NC(=N/c1cc(C2CC2)[nH]n1)/C(F)=C\C.
What is the InChIKey of (E)-N-(1-bromoethenyl)-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluorobut-2-enimidamide?
The InChIKey is VXXVGHYYHCVTPP-YCRREMRBSA-N. The full InChI is InChI=1S/C12H14BrFN4/c1-3-9(14)12(15-7(2)13)16-11-6-10(17-18-11)8-4-5-8/h3,6,8H,2,4-5H2,1H3,(H2,15,16,17,18)/b9-3+.
What are the key properties of (E)-N-(1-bromoethenyl)-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluorobut-2-enimidamide?
(E)-N-(1-bromoethenyl)-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluorobut-2-enimidamide has a molecular weight of 313.17 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-bromoethenyl)-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluorobut-2-enimidamide is sourced from PubChem (CID 90383894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).