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

C23H25N3O3S — CID 60511744

IUPACN-[(4-methylsulfonylphenyl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)cc1
InChIInChI=1S/C23H25N3O3S/c1-30(28,29)19-14-12-17(13-15-19)16-24-23(27)22-20-10-6-3-7-11-21(20)26(25-22)18-8-4-2-5-9-18/h2,4-5,8-9,12-15H,3,6-7,10-11,16H2,1H3,(H,24,27)
InChIKeyHJOLWNGMVBTXNU-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.47
Rot. Bonds5

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

N-[(4-methylsulfonylphenyl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 60511744) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID60511744
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)cc1
InChIInChI=1S/C23H25N3O3S/c1-30(28,29)19-14-12-17(13-15-19)16-24-23(27)22-20-10-6-3-7-11-21(20)26(25-22)18-8-4-2-5-9-18/h2,4-5,8-9,12-15H,3,6-7,10-11,16H2,1H3,(H,24,27)
InChIKeyHJOLWNGMVBTXNU-UHFFFAOYSA-N
XLogP3.47
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17492126
N-[[4-(dimethylamino)phenyl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25376653
methyl N-[4-[[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)amino]methyl]phenyl]carbamate
CID 55846428
1-phenyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110374242
2-[(1-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]acetic acid
CID 175587571
N-(2-hydroxyethyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 78888197
N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46597048
N-[(2-methoxy-4-pyridinyl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 55775483
N-[2-(methanesulfonamido)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 51122191
5-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-phenylpyrazole-3-carboxamide
CID 60511850
1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16618890
1-phenyl-N-propan-2-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110374225

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 60511744) is N-[(4-methylsulfonylphenyl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is CS(=O)(=O)c1ccc(CNC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)cc1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is HJOLWNGMVBTXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-30(28,29)19-14-12-17(13-15-19)16-24-23(27)22-20-10-6-3-7-11-21(20)26(25-22)18-8-4-2-5-9-18/h2,4-5,8-9,12-15H,3,6-7,10-11,16H2,1H3,(H,24,27).
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
N-[(4-methylsulfonylphenyl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 60511744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).