(E)-2-fluoro-N-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethenyl]-N'-methylbut-2-enimidamide

C15H18F2N4 — CID 130337017

IUPAC(E)-2-fluoro-N-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethenyl]-N'-methylbut-2-enimidamide
SMILESC=C(F)c1n[nH]c(C(=C)NC(=N/C)/C(F)=C\C)c1/C=C\C
InChIInChI=1S/C15H18F2N4/c1-6-8-11-13(9(3)16)20-21-14(11)10(4)19-15(18-5)12(17)7-2/h6-8H,3-4H2,1-2,5H3,(H,18,19)(H,20,21)/b8-6-,12-7+
InChIKeyDKSMUQHDSNAHAS-LQNKLOEDSA-N
MW292.33 g/mol
LogP3.84
Rot. Bonds5

About (E)-2-fluoro-N-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethenyl]-N'-methylbut-2-enimidamide

(E)-2-fluoro-N-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethenyl]-N'-methylbut-2-enimidamide (PubChem CID 130337017) has the molecular formula C15H18F2N4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (E)-2-fluoro-N-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethenyl]-N'-methylbut-2-enimidamide.

Molecular Properties

Compound Name(E)-2-fluoro-N-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethenyl]-N'-methylbut-2-enimidamide
PubChem CID130337017
Molecular FormulaC15H18F2N4
Molecular Weight292.33 g/mol
Exact Mass292.15
IUPAC Name(E)-2-fluoro-N-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethenyl]-N'-methylbut-2-enimidamide
SMILESC=C(F)c1n[nH]c(C(=C)NC(=N/C)/C(F)=C\C)c1/C=C\C
InChIInChI=1S/C15H18F2N4/c1-6-8-11-13(9(3)16)20-21-14(11)10(4)19-15(18-5)12(17)7-2/h6-8H,3-4H2,1-2,5H3,(H,18,19)(H,20,21)/b8-6-,12-7+
InChIKeyDKSMUQHDSNAHAS-LQNKLOEDSA-N
XLogP3.84
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.84
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-N-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethenyl]-N'-methylbut-2-enimidamide?
The IUPAC name of (E)-2-fluoro-N-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethenyl]-N'-methylbut-2-enimidamide (CID 130337017) is (E)-2-fluoro-N-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethenyl]-N'-methylbut-2-enimidamide.
What is the SMILES notation for (E)-2-fluoro-N-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethenyl]-N'-methylbut-2-enimidamide?
The canonical SMILES for (E)-2-fluoro-N-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethenyl]-N'-methylbut-2-enimidamide is C=C(F)c1n[nH]c(C(=C)NC(=N/C)/C(F)=C\C)c1/C=C\C.
What is the InChIKey of (E)-2-fluoro-N-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethenyl]-N'-methylbut-2-enimidamide?
The InChIKey is DKSMUQHDSNAHAS-LQNKLOEDSA-N. The full InChI is InChI=1S/C15H18F2N4/c1-6-8-11-13(9(3)16)20-21-14(11)10(4)19-15(18-5)12(17)7-2/h6-8H,3-4H2,1-2,5H3,(H,18,19)(H,20,21)/b8-6-,12-7+.
What are the key properties of (E)-2-fluoro-N-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethenyl]-N'-methylbut-2-enimidamide?
(E)-2-fluoro-N-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethenyl]-N'-methylbut-2-enimidamide has a molecular weight of 292.33 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-N-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethenyl]-N'-methylbut-2-enimidamide is sourced from PubChem (CID 130337017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).