4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole

C9H10ClFN2 — CID 130340739

IUPAC4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole
SMILESC=C/C(Cl)=C\c1c(CF)n[nH]c1C
InChIInChI=1S/C9H10ClFN2/c1-3-7(10)4-8-6(2)12-13-9(8)5-11/h3-4H,1,5H2,2H3,(H,12,13)/b7-4+
InChIKeyDEQKRYGOOKTMAO-QPJJXVBHSA-N
MW200.64 g/mol
LogP2.95
Rot. Bonds3

About 4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole

4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole (PubChem CID 130340739) has the molecular formula C9H10ClFN2 and a molecular weight of 200.64 g/mol. Its IUPAC name is 4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole
PubChem CID130340739
Molecular FormulaC9H10ClFN2
Molecular Weight200.64 g/mol
Exact Mass200.05
IUPAC Name4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole
SMILESC=C/C(Cl)=C\c1c(CF)n[nH]c1C
InChIInChI=1S/C9H10ClFN2/c1-3-7(10)4-8-6(2)12-13-9(8)5-11/h3-4H,1,5H2,2H3,(H,12,13)/b7-4+
InChIKeyDEQKRYGOOKTMAO-QPJJXVBHSA-N
XLogP2.95
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.64
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-ethenyl-3,5-dimethyl-1H-pyrazole
CID 22152548
4-ethenyl-5-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 89351142
4-ethenyl-5-fluoro-3-prop-1-enyl-1H-pyrazole
CID 123537109
N-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine
CID 126583463
(4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile
CID 143066739
3-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5-(trifluoromethyl)-1H-pyrazole;ethane
CID 143385903
4-ethenyl-3-(1-fluoroethenyl)-5-methyl-1H-pyrazole
CID 145680413
3-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-5-methyl-1H-pyrazole
CID 156543390
3-fluoro-5-methyl-4-[(Z)-2-methylhex-3-en-3-yl]-1H-pyrazole
CID 156829189
4-chloro-3-(3-fluorocyclohexa-1,5-dien-1-yl)-5-methyl-1H-pyrazole
CID 163892065
3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole
CID 175616052
3,5-Dimethyl-4-allylpyrazole
CID 585885

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole?
The IUPAC name of 4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole (CID 130340739) is 4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole.
What is the SMILES notation for 4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole?
The canonical SMILES for 4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole is C=C/C(Cl)=C\c1c(CF)n[nH]c1C.
What is the InChIKey of 4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole?
The InChIKey is DEQKRYGOOKTMAO-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H10ClFN2/c1-3-7(10)4-8-6(2)12-13-9(8)5-11/h3-4H,1,5H2,2H3,(H,12,13)/b7-4+.
What are the key properties of 4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole?
4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole has a molecular weight of 200.64 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole is sourced from PubChem (CID 130340739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).