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

C23H23FN4O2 — CID 18224743

IUPACN-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)c1
InChIInChI=1S/C23H23FN4O2/c1-15(29)25-17-6-5-7-18(14-17)26-23(30)22-20-8-3-2-4-9-21(20)28(27-22)19-12-10-16(24)11-13-19/h5-7,10-14H,2-4,8-9H2,1H3,(H,25,29)(H,26,30)
InChIKeyBLLASTODAHDTEN-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.49
Rot. Bonds4

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

N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 18224743) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID18224743
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC NameN-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)c1
InChIInChI=1S/C23H23FN4O2/c1-15(29)25-17-6-5-7-18(14-17)26-23(30)22-20-8-3-2-4-9-21(20)28(27-22)19-12-10-16(24)11-13-19/h5-7,10-14H,2-4,8-9H2,1H3,(H,25,29)(H,26,30)
InChIKeyBLLASTODAHDTEN-UHFFFAOYSA-N
XLogP4.49
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluorophenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25400778
1-(4-fluorophenyl)-N-[3-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16618962
N-(3-bromophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16581187
N-(5-acetamido-2-methoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24608361
N-[3-[ethyl(methyl)amino]phenyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 71881123
1-(4-fluorophenyl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 52668699
N-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16591333
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
N-[3-(carbamoylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 55824157
N-(2,6-dimethylphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17442022
N-(5-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26017080

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 18224743) is N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is CC(=O)Nc1cccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)c1.
What is the InChIKey of N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is BLLASTODAHDTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-15(29)25-17-6-5-7-18(14-17)26-23(30)22-20-8-3-2-4-9-21(20)28(27-22)19-12-10-16(24)11-13-19/h5-7,10-14H,2-4,8-9H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 18224743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).