(3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine

C14H16F2N4 — CID 137216754

IUPAC(3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine
SMILESC=C(N)/C(F)=C\N=C(/C)c1[nH]nc(C(=C)F)c1/C=C\C
InChIInChI=1S/C14H16F2N4/c1-5-6-11-13(8(2)15)19-20-14(11)10(4)18-7-12(16)9(3)17/h5-7H,2-3,17H2,1,4H3,(H,19,20)/b6-5-,12-7+,18-10+
InChIKeyUWZUXXLCGXMWOG-QQJZTWGFSA-N
MW278.31 g/mol
LogP3.48
Rot. Bonds5

About (3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine

(3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine (PubChem CID 137216754) has the molecular formula C14H16F2N4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine
PubChem CID137216754
Molecular FormulaC14H16F2N4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine
SMILESC=C(N)/C(F)=C\N=C(/C)c1[nH]nc(C(=C)F)c1/C=C\C
InChIInChI=1S/C14H16F2N4/c1-5-6-11-13(8(2)15)19-20-14(11)10(4)18-7-12(16)9(3)17/h5-7H,2-3,17H2,1,4H3,(H,19,20)/b6-5-,12-7+,18-10+
InChIKeyUWZUXXLCGXMWOG-QQJZTWGFSA-N
XLogP3.48
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-N'-[1-[4-ethenyl-3-[(E)-1-fluoroprop-1-enyl]-1H-pyrazol-5-yl]ethenyl]-2-fluorobut-2-enimidamide
CID 130340752
ethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine
CID 143061894
N-ethyl-2-[3-[(1E,3E,5Z)-1-fluoroocta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazol-5-yl]-N-methylethanamine
CID 143866595
5-[(2Z)-3-(2-fluoropropan-2-yl)penta-2,4-dien-2-yl]-4-methyl-1H-pyrazole
CID 156099565
3-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-5-methyl-1H-pyrazole
CID 156543390
N-ethenyl-2-[5-(1-fluoroethyl)-4-methyl-1H-pyrazol-3-yl]prop-2-en-1-imine
CID 156792340
3-fluoro-5-methyl-4-[(Z)-2-methylhex-3-en-3-yl]-1H-pyrazole
CID 156829189
3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole
CID 175616052
(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine
CID 143061895
3-(trifluoromethyl)-6,7-dihydro-1H-indazole
CID 153989934
4-[3-(3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydropyridine
CID 154537386
(2Z,4E)-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]hexa-2,4-dien-1-imine
CID 166003644

Frequently Asked Questions

What is the IUPAC name of (3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine?
The IUPAC name of (3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine (CID 137216754) is (3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine.
What is the SMILES notation for (3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine?
The canonical SMILES for (3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine is C=C(N)/C(F)=C\N=C(/C)c1[nH]nc(C(=C)F)c1/C=C\C.
What is the InChIKey of (3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine?
The InChIKey is UWZUXXLCGXMWOG-QQJZTWGFSA-N. The full InChI is InChI=1S/C14H16F2N4/c1-5-6-11-13(8(2)15)19-20-14(11)10(4)18-7-12(16)9(3)17/h5-7H,2-3,17H2,1,4H3,(H,19,20)/b6-5-,12-7+,18-10+.
What are the key properties of (3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine?
(3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine has a molecular weight of 278.31 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine is sourced from PubChem (CID 137216754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).