N-[6-(3,3-dimethylbutyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide

C18H26FN3O — CID 143042097

IUPACN-[6-(3,3-dimethylbutyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)NC1=CC=CCC1CCC(C)(C)C
InChIInChI=1S/C18H26FN3O/c1-12-15(16(19)22(5)21-12)17(23)20-14-9-7-6-8-13(14)10-11-18(2,3)4/h6-7,9,13H,8,10-11H2,1-5H3,(H,20,23)
InChIKeyJKWQUKPENHBQGQ-UHFFFAOYSA-N
MW319.42 g/mol
LogP3.88
Rot. Bonds4

About N-[6-(3,3-dimethylbutyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide

N-[6-(3,3-dimethylbutyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 143042097) has the molecular formula C18H26FN3O and a molecular weight of 319.42 g/mol. Its IUPAC name is N-[6-(3,3-dimethylbutyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(3,3-dimethylbutyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
PubChem CID143042097
Molecular FormulaC18H26FN3O
Molecular Weight319.42 g/mol
Exact Mass319.21
IUPAC NameN-[6-(3,3-dimethylbutyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)NC1=CC=CCC1CCC(C)(C)C
InChIInChI=1S/C18H26FN3O/c1-12-15(16(19)22(5)21-12)17(23)20-14-9-7-6-8-13(14)10-11-18(2,3)4/h6-7,9,13H,8,10-11H2,1-5H3,(H,20,23)
InChIKeyJKWQUKPENHBQGQ-UHFFFAOYSA-N
XLogP3.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-ethylbutyl)cyclohexyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 54030801
N-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 71111526
3-(difluoromethyl)-N-[3-(3,3-dimethylbutyl)cyclohexyl]-5-fluoro-1-methyl-1H-pyrazole-4-carboxamide
CID 86679338
5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide
CID 88913034
5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 89217428
N-[6-(4-chlorohexan-2-yl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 89985621
3-(difluoromethyl)-N-[(E)-1-[(5S)-2-ethenyl-3,3,5-trimethylcyclopenten-1-yl]prop-1-enyl]-1-methylpyrazole-4-carboxamide
CID 90202117
N-[(3E,6R)-6,8-dimethyl-5-methylidenenona-1,3-dien-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 90202178
N-(cyclohexen-1-yl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 117706805
3-fluoro-2,6-dimethyl-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137095947
N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 142109338
N-[4-chloro-2-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 142208017

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,3-dimethylbutyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[6-(3,3-dimethylbutyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide (CID 143042097) is N-[6-(3,3-dimethylbutyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[6-(3,3-dimethylbutyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[6-(3,3-dimethylbutyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)c(F)c1C(=O)NC1=CC=CCC1CCC(C)(C)C.
What is the InChIKey of N-[6-(3,3-dimethylbutyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is JKWQUKPENHBQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O/c1-12-15(16(19)22(5)21-12)17(23)20-14-9-7-6-8-13(14)10-11-18(2,3)4/h6-7,9,13H,8,10-11H2,1-5H3,(H,20,23).
What are the key properties of N-[6-(3,3-dimethylbutyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
N-[6-(3,3-dimethylbutyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 319.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,3-dimethylbutyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 143042097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).