5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]pyrazole-4-carboxamide

C18H26FN3O — CID 163628056

IUPAC5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]pyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)NC1=C(C(C)CC(C)C)C=CCC1
InChIInChI=1S/C18H26FN3O/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19/h6,8,11-12H,7,9-10H2,1-5H3,(H,20,23)
InChIKeyHTRNDFPKQCSBFF-UHFFFAOYSA-N
MW319.42 g/mol
LogP3.88
Rot. Bonds5

About 5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]pyrazole-4-carboxamide

5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]pyrazole-4-carboxamide (PubChem CID 163628056) has the molecular formula C18H26FN3O and a molecular weight of 319.42 g/mol. Its IUPAC name is 5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]pyrazole-4-carboxamide
PubChem CID163628056
Molecular FormulaC18H26FN3O
Molecular Weight319.42 g/mol
Exact Mass319.21
IUPAC Name5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]pyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)NC1=C(C(C)CC(C)C)C=CCC1
InChIInChI=1S/C18H26FN3O/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19/h6,8,11-12H,7,9-10H2,1-5H3,(H,20,23)
InChIKeyHTRNDFPKQCSBFF-UHFFFAOYSA-N
XLogP3.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

Analyze 5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]pyrazole-4-carboxamide with MolForge

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Related Compounds

1-((1-acetylpiperidin-3-yl)methyl)-N-allyl-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 49675727
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
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
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
5-fluoro-1,3-dimethyl-N-(6-methyl-2-pentan-2-ylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide
CID 142208030
N-[(3Z,5Z)-2,3-dimethylhepta-1,3,5-trien-4-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 142208031

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]pyrazole-4-carboxamide (CID 163628056) is 5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]pyrazole-4-carboxamide is Cc1nn(C)c(F)c1C(=O)NC1=C(C(C)CC(C)C)C=CCC1.
What is the InChIKey of 5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]pyrazole-4-carboxamide?
The InChIKey is HTRNDFPKQCSBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19/h6,8,11-12H,7,9-10H2,1-5H3,(H,20,23).
What are the key properties of 5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]pyrazole-4-carboxamide?
5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]pyrazole-4-carboxamide has a molecular weight of 319.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 163628056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).