4-(2-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrazole

C11H13FN2 — CID 145091013

IUPAC4-(2-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrazole
SMILESCC1=CCCC(c2cnn(C)c2)=C1F
InChIInChI=1S/C11H13FN2/c1-8-4-3-5-10(11(8)12)9-6-13-14(2)7-9/h4,6-7H,3,5H2,1-2H3
InChIKeyGAGVTSYYQXBTKO-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.84
Rot. Bonds1

About 4-(2-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrazole

4-(2-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrazole (PubChem CID 145091013) has the molecular formula C11H13FN2 and a molecular weight of 192.24 g/mol. Its IUPAC name is 4-(2-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(2-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrazole
PubChem CID145091013
Molecular FormulaC11H13FN2
Molecular Weight192.24 g/mol
Exact Mass192.11
IUPAC Name4-(2-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrazole
SMILESCC1=CCCC(c2cnn(C)c2)=C1F
InChIInChI=1S/C11H13FN2/c1-8-4-3-5-10(11(8)12)9-6-13-14(2)7-9/h4,6-7H,3,5H2,1-2H3
InChIKeyGAGVTSYYQXBTKO-UHFFFAOYSA-N
XLogP2.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-(4-Fluorophenyl)-1-methyl-1H-pyrazole
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4-(3-Fluorophenyl)-1-methylpyrazole
CID 58166126
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CID 63278979
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CID 69998690
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CID 70850591
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CID 70850602
1-[(2-Fluorophenyl)methyl]-4-propylpyrazole
CID 70850606
4-Ethyl-1-[(2-fluorophenyl)methyl]pyrazole
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CID 89616167

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrazole?
The IUPAC name of 4-(2-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrazole (CID 145091013) is 4-(2-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrazole.
What is the SMILES notation for 4-(2-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrazole?
The canonical SMILES for 4-(2-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrazole is CC1=CCCC(c2cnn(C)c2)=C1F.
What is the InChIKey of 4-(2-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrazole?
The InChIKey is GAGVTSYYQXBTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2/c1-8-4-3-5-10(11(8)12)9-6-13-14(2)7-9/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 4-(2-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrazole?
4-(2-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrazole has a molecular weight of 192.24 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrazole is sourced from PubChem (CID 145091013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).