3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole

C13H23FN2 — CID 126510250

IUPAC3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole
SMILESCCCC(C)(CC)c1c(CC)nn(C)c1F
InChIInChI=1S/C13H23FN2/c1-6-9-13(4,8-3)11-10(7-2)15-16(5)12(11)14/h6-9H2,1-5H3
InChIKeyHDJYLNFPVTYIDD-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.59
Rot. Bonds5

About 3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole

3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole (PubChem CID 126510250) has the molecular formula C13H23FN2 and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole.

Molecular Properties

Compound Name3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole
PubChem CID126510250
Molecular FormulaC13H23FN2
Molecular Weight226.34 g/mol
Exact Mass226.18
IUPAC Name3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole
SMILESCCCC(C)(CC)c1c(CC)nn(C)c1F
InChIInChI=1S/C13H23FN2/c1-6-9-13(4,8-3)11-10(7-2)15-16(5)12(11)14/h6-9H2,1-5H3
InChIKeyHDJYLNFPVTYIDD-UHFFFAOYSA-N
XLogP3.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene
CID 89419945
5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146376882
5-fluoro-1,4-dimethyl-3-(6-methyldodecan-6-yl)pyrazole
CID 146376862
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one
CID 116557190
3-(4-methylheptan-4-yl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
CID 10105805
5-chloro-3,4-diethyl-1-methylpyrazole
CID 142045538
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylhexan-1-ol
CID 66058287
3-ethyl-1-methyl-5-(2-methylbutan-2-yloxy)pyrazol-4-amine
CID 66016455
4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66033404
ethane;6-ethyl-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 170980144
3,5-diethyl-1,4-dimethylpyrazole
CID 44720131
(E)-1-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-N-methoxymethanimine
CID 127002325

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole?
The IUPAC name of 3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole (CID 126510250) is 3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole.
What is the SMILES notation for 3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole?
The canonical SMILES for 3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole is CCCC(C)(CC)c1c(CC)nn(C)c1F.
What is the InChIKey of 3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole?
The InChIKey is HDJYLNFPVTYIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN2/c1-6-9-13(4,8-3)11-10(7-2)15-16(5)12(11)14/h6-9H2,1-5H3.
What are the key properties of 3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole?
3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole has a molecular weight of 226.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole is sourced from PubChem (CID 126510250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).