N-(5-acetamido-2-methoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C24H25FN4O3 — CID 24608361

IUPACN-(5-acetamido-2-methoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2
InChIInChI=1S/C24H25FN4O3/c1-15(30)26-17-10-13-22(32-2)20(14-17)27-24(31)23-19-6-4-3-5-7-21(19)29(28-23)18-11-8-16(25)9-12-18/h8-14H,3-7H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyBLHTXZSNIMEOPI-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.50
Rot. Bonds5

About N-(5-acetamido-2-methoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

N-(5-acetamido-2-methoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 24608361) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is N-(5-acetamido-2-methoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-acetamido-2-methoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID24608361
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC NameN-(5-acetamido-2-methoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2
InChIInChI=1S/C24H25FN4O3/c1-15(30)26-17-10-13-22(32-2)20(14-17)27-24(31)23-19-6-4-3-5-7-21(19)29(28-23)18-11-8-16(25)9-12-18/h8-14H,3-7H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyBLHTXZSNIMEOPI-UHFFFAOYSA-N
XLogP4.50
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-N-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24592437
N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 18224743
N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24593066
N-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16591333
N-(5-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26017080
N-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24608440
1-(4-fluorophenyl)-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42396765
1-(4-fluorophenyl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 47063298
1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55492659
1-(4-fluorophenyl)-N-[4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 17423592
1-(4-fluorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16581233
1-(3,4-difluorophenyl)-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55771564

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-methoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of N-(5-acetamido-2-methoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 24608361) is N-(5-acetamido-2-methoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(5-acetamido-2-methoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-(5-acetamido-2-methoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is COc1ccc(NC(C)=O)cc1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2.
What is the InChIKey of N-(5-acetamido-2-methoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is BLHTXZSNIMEOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-15(30)26-17-10-13-22(32-2)20(14-17)27-24(31)23-19-6-4-3-5-7-21(19)29(28-23)18-11-8-16(25)9-12-18/h8-14H,3-7H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of N-(5-acetamido-2-methoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
N-(5-acetamido-2-methoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-methoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 24608361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).