(E,1E)-1-[3-(3-fluorophenyl)-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-amine

C14H14FN3 — CID 143488386

IUPAC(E,1E)-1-[3-(3-fluorophenyl)-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-amine
SMILESC=c1[nH]nc(-c2cccc(F)c2)/c1=C/C(N)=C\C
InChIInChI=1S/C14H14FN3/c1-3-12(16)8-13-9(2)17-18-14(13)10-5-4-6-11(15)7-10/h3-8,17H,2,16H2,1H3/b12-3+,13-8+
InChIKeyGBMJGFLZCAVJKQ-QDZFJBQASA-N
MW243.28 g/mol
LogP1.27
Rot. Bonds2

About (E,1E)-1-[3-(3-fluorophenyl)-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-amine

(E,1E)-1-[3-(3-fluorophenyl)-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-amine (PubChem CID 143488386) has the molecular formula C14H14FN3 and a molecular weight of 243.28 g/mol. Its IUPAC name is (E,1E)-1-[3-(3-fluorophenyl)-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-amine.

Molecular Properties

Compound Name(E,1E)-1-[3-(3-fluorophenyl)-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-amine
PubChem CID143488386
Molecular FormulaC14H14FN3
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Name(E,1E)-1-[3-(3-fluorophenyl)-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-amine
SMILESC=c1[nH]nc(-c2cccc(F)c2)/c1=C/C(N)=C\C
InChIInChI=1S/C14H14FN3/c1-3-12(16)8-13-9(2)17-18-14(13)10-5-4-6-11(15)7-10/h3-8,17H,2,16H2,1H3/b12-3+,13-8+
InChIKeyGBMJGFLZCAVJKQ-QDZFJBQASA-N
XLogP1.27
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-Phenyl-4,5-dihydro-1H-pyrazole
CID 589745
Pyrazole, 4,5-dihydro-5-methyl-3-phenyl-
CID 13804525
3-(4-Fluorophenyl)-1,4,5,6-tetrahydropyridazine
CID 10678885
3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole
CID 13143699
3-(2-fluorophenyl)-4,5-dihydro-1H-pyrazole
CID 22605871
3-fluoro-5-(6-methylidene-1H-pyridazin-3-yl)benzonitrile
CID 59484852
5-(3-fluorophenyl)-3-methyl-4,5-dihydro-1H-pyrazole
CID 66693717
6-methylidene-3-(3,4,5-trifluorophenyl)-1H-pyridazine
CID 68274500
(4E)-4-ethylidene-3-(4-fluorophenyl)-5-methylidene-1H-pyrazole
CID 71190810
1-Tert-butyl-2-[1-(2,3,4-trifluorophenyl)ethylidene]hydrazine
CID 86676808
2-methyl-N-[(Z)-1-(2,3,4-trifluorophenyl)ethylideneamino]propan-2-amine
CID 87411819
2-methyl-N-[(E)-1-(2,3,4-trifluorophenyl)ethylideneamino]propan-2-amine
CID 88889545

Frequently Asked Questions

What is the IUPAC name of (E,1E)-1-[3-(3-fluorophenyl)-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-amine?
The IUPAC name of (E,1E)-1-[3-(3-fluorophenyl)-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-amine (CID 143488386) is (E,1E)-1-[3-(3-fluorophenyl)-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-amine.
What is the SMILES notation for (E,1E)-1-[3-(3-fluorophenyl)-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-amine?
The canonical SMILES for (E,1E)-1-[3-(3-fluorophenyl)-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-amine is C=c1[nH]nc(-c2cccc(F)c2)/c1=C/C(N)=C\C.
What is the InChIKey of (E,1E)-1-[3-(3-fluorophenyl)-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-amine?
The InChIKey is GBMJGFLZCAVJKQ-QDZFJBQASA-N. The full InChI is InChI=1S/C14H14FN3/c1-3-12(16)8-13-9(2)17-18-14(13)10-5-4-6-11(15)7-10/h3-8,17H,2,16H2,1H3/b12-3+,13-8+.
What are the key properties of (E,1E)-1-[3-(3-fluorophenyl)-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-amine?
(E,1E)-1-[3-(3-fluorophenyl)-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-amine has a molecular weight of 243.28 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1E)-1-[3-(3-fluorophenyl)-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-amine is sourced from PubChem (CID 143488386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).