(1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine

C9H12FN3 — CID 118951926

IUPAC(1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine
SMILESC/C(F)=C\C(=C/N)c1cnn(C)c1
InChIInChI=1S/C9H12FN3/c1-7(10)3-8(4-11)9-5-12-13(2)6-9/h3-6H,11H2,1-2H3/b7-3+,8-4+
InChIKeyRTNUARYLNHFNIF-FCXRPNKRSA-N
MW181.21 g/mol
LogP1.59
Rot. Bonds2

About (1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine

(1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine (PubChem CID 118951926) has the molecular formula C9H12FN3 and a molecular weight of 181.21 g/mol. Its IUPAC name is (1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine
PubChem CID118951926
Molecular FormulaC9H12FN3
Molecular Weight181.21 g/mol
Exact Mass181.10
IUPAC Name(1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine
SMILESC/C(F)=C\C(=C/N)c1cnn(C)c1
InChIInChI=1S/C9H12FN3/c1-7(10)3-8(4-11)9-5-12-13(2)6-9/h3-6H,11H2,1-2H3/b7-3+,8-4+
InChIKeyRTNUARYLNHFNIF-FCXRPNKRSA-N
XLogP1.59
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Methyl-1H-pyrazol-4-yl)ethan-1-amine
CID 23005857
2,2,2-trifluoro-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-amine
CID 43124155
1-[(Z)-2-fluoroprop-1-enyl]-4-propan-2-ylpyrazole
CID 68044698
4-Ethenyl-1-ethyl-3-(trifluoromethyl)pyrazole
CID 118357782
4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole
CID 118951977
4-(3-Fluorobuta-1,3-dien-2-yl)-1-methylpyrazole
CID 123160841
4-(1-Fluorobut-2-en-2-yl)-1-methylpyrazole
CID 123461946
4-[5-(Difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole
CID 123878340
4-(4-Fluorobuta-1,3-dien-2-yl)-1-methylpyrazole
CID 123913279
7-Ethenyl-3-fluoro-5-(1-methylpyrazol-4-yl)cyclohepta-1,2,4,6-tetraen-1-amine
CID 126763540
1-(2,2-difluoroethyl)-4-[(E)-prop-1-enyl]pyrazole
CID 132036005
4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole
CID 135175779

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine?
The IUPAC name of (1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine (CID 118951926) is (1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine.
What is the SMILES notation for (1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine?
The canonical SMILES for (1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine is C/C(F)=C\C(=C/N)c1cnn(C)c1.
What is the InChIKey of (1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine?
The InChIKey is RTNUARYLNHFNIF-FCXRPNKRSA-N. The full InChI is InChI=1S/C9H12FN3/c1-7(10)3-8(4-11)9-5-12-13(2)6-9/h3-6H,11H2,1-2H3/b7-3+,8-4+.
What are the key properties of (1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine?
(1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine has a molecular weight of 181.21 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine is sourced from PubChem (CID 118951926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).