N-(2,5-dimethylphenyl)-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C24H27N3O — CID 55918226

IUPACN-(2,5-dimethylphenyl)-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCc1ccc(C)c(N(C)C(=O)c2nn(-c3ccccc3)c3c2CCCCC3)c1
InChIInChI=1S/C24H27N3O/c1-17-14-15-18(2)22(16-17)26(3)24(28)23-20-12-8-5-9-13-21(20)27(25-23)19-10-6-4-7-11-19/h4,6-7,10-11,14-16H,5,8-9,12-13H2,1-3H3
InChIKeyXPTLOBIEKAAFGE-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.03
Rot. Bonds3

About N-(2,5-dimethylphenyl)-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

N-(2,5-dimethylphenyl)-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 55918226) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID55918226
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC NameN-(2,5-dimethylphenyl)-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCc1ccc(C)c(N(C)C(=O)c2nn(-c3ccccc3)c3c2CCCCC3)c1
InChIInChI=1S/C24H27N3O/c1-17-14-15-18(2)22(16-17)26(3)24(28)23-20-12-8-5-9-13-21(20)27(25-23)19-10-6-4-7-11-19/h4,6-7,10-11,14-16H,5,8-9,12-13H2,1-3H3
InChIKeyXPTLOBIEKAAFGE-UHFFFAOYSA-N
XLogP5.03
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55917454
1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16776357
N-(2-hydroxyethyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 78888197
N-[3-(dimethylamino)propyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110389156
2-[(1-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]acetic acid
CID 175587571
3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid
CID 119351217
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 55490174
1-phenyl-N-propan-2-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110374225
2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid
CID 119171786
N-[[4-(dimethylamino)phenyl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25376653
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
1-(3-bromo-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 63333802

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 55918226) is N-(2,5-dimethylphenyl)-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is Cc1ccc(C)c(N(C)C(=O)c2nn(-c3ccccc3)c3c2CCCCC3)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is XPTLOBIEKAAFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O/c1-17-14-15-18(2)22(16-17)26(3)24(28)23-20-12-8-5-9-13-21(20)27(25-23)19-10-6-4-7-11-19/h4,6-7,10-11,14-16H,5,8-9,12-13H2,1-3H3.
What are the key properties of N-(2,5-dimethylphenyl)-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
N-(2,5-dimethylphenyl)-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 55918226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).