4-[(1E)-1-fluorobuta-1,3-dienyl]-1,3,5-trimethylpyrazole

C10H13FN2 — CID 143740724

IUPAC4-[(1E)-1-fluorobuta-1,3-dienyl]-1,3,5-trimethylpyrazole
SMILESC=C/C=C(/F)c1c(C)nn(C)c1C
InChIInChI=1S/C10H13FN2/c1-5-6-9(11)10-7(2)12-13(4)8(10)3/h5-6H,1H2,2-4H3/b9-6+
InChIKeyMOGJLEVVQFCPQZ-RMKNXTFCSA-N
MW180.23 g/mol
LogP2.53
Rot. Bonds2

About 4-[(1E)-1-fluorobuta-1,3-dienyl]-1,3,5-trimethylpyrazole

4-[(1E)-1-fluorobuta-1,3-dienyl]-1,3,5-trimethylpyrazole (PubChem CID 143740724) has the molecular formula C10H13FN2 and a molecular weight of 180.23 g/mol. Its IUPAC name is 4-[(1E)-1-fluorobuta-1,3-dienyl]-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-[(1E)-1-fluorobuta-1,3-dienyl]-1,3,5-trimethylpyrazole
PubChem CID143740724
Molecular FormulaC10H13FN2
Molecular Weight180.23 g/mol
Exact Mass180.11
IUPAC Name4-[(1E)-1-fluorobuta-1,3-dienyl]-1,3,5-trimethylpyrazole
SMILESC=C/C=C(/F)c1c(C)nn(C)c1C
InChIInChI=1S/C10H13FN2/c1-5-6-9(11)10-7(2)12-13(4)8(10)3/h5-6H,1H2,2-4H3/b9-6+
InChIKeyMOGJLEVVQFCPQZ-RMKNXTFCSA-N
XLogP2.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(1E)-1-fluorobuta-1,3-dienyl]-1,3,5-trimethylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3Z)-hexa-3,5-dien-3-yl]-1,3,5-trimethylpyrazole
CID 143740870
(1E)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)buta-1,3-dien-1-amine
CID 143740810
(Z)-4-(1,3,5-trimethylpyrazol-4-yl)pent-3-en-2-one
CID 103970874
(Z)-4-(1,3,5-trimethylpyrazol-4-yl)pent-3-en-2-ol
CID 103971270
1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-1-one
CID 105104374
(E)-4-(1,3,5-trimethylpyrazol-4-yl)pent-3-enoic acid
CID 112721875
N-hydroxy-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742914
ethyl 5-(1,3,5-trimethylpyrazol-4-yl)hexa-2,4-dienoate
CID 114193780
(1,3,5-trimethylpyrazol-4-yl)boronic acid
CID 11171100
(2,6-difluorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 113222399
1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione
CID 63319605
(E)-3-(1,3,5-trimethylpyrazol-4-yl)hex-2-enoic acid
CID 112721876

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-1-fluorobuta-1,3-dienyl]-1,3,5-trimethylpyrazole?
The IUPAC name of 4-[(1E)-1-fluorobuta-1,3-dienyl]-1,3,5-trimethylpyrazole (CID 143740724) is 4-[(1E)-1-fluorobuta-1,3-dienyl]-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-[(1E)-1-fluorobuta-1,3-dienyl]-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-[(1E)-1-fluorobuta-1,3-dienyl]-1,3,5-trimethylpyrazole is C=C/C=C(/F)c1c(C)nn(C)c1C.
What is the InChIKey of 4-[(1E)-1-fluorobuta-1,3-dienyl]-1,3,5-trimethylpyrazole?
The InChIKey is MOGJLEVVQFCPQZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H13FN2/c1-5-6-9(11)10-7(2)12-13(4)8(10)3/h5-6H,1H2,2-4H3/b9-6+.
What are the key properties of 4-[(1E)-1-fluorobuta-1,3-dienyl]-1,3,5-trimethylpyrazole?
4-[(1E)-1-fluorobuta-1,3-dienyl]-1,3,5-trimethylpyrazole has a molecular weight of 180.23 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-1-fluorobuta-1,3-dienyl]-1,3,5-trimethylpyrazole is sourced from PubChem (CID 143740724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).