N-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide

C29H30N4O3S — CID 53019361

IUPACN-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCc3c(c(CN(C(=O)c4ccccc4)c4ccccc4)nn3C)C2)c1
InChIInChI=1S/C29H30N4O3S/c1-21-14-15-22(2)28(18-21)37(35,36)32-17-16-27-25(19-32)26(30-31(27)3)20-33(24-12-8-5-9-13-24)29(34)23-10-6-4-7-11-23/h4-15,18H,16-17,19-20H2,1-3H3
InChIKeyOVXKVSATDVUZMW-UHFFFAOYSA-N
MW514.65 g/mol
LogP4.63
Rot. Bonds6

About N-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide

N-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide (PubChem CID 53019361) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide.

Molecular Properties

Compound NameN-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide
PubChem CID53019361
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC NameN-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCc3c(c(CN(C(=O)c4ccccc4)c4ccccc4)nn3C)C2)c1
InChIInChI=1S/C29H30N4O3S/c1-21-14-15-22(2)28(18-21)37(35,36)32-17-16-27-25(19-32)26(30-31(27)3)20-33(24-12-8-5-9-13-24)29(34)23-10-6-4-7-11-23/h4-15,18H,16-17,19-20H2,1-3H3
InChIKeyOVXKVSATDVUZMW-UHFFFAOYSA-N
XLogP4.63
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(2,4-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide
CID 53019318
N-[[5-(1,2-dimethylimidazol-4-yl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide
CID 53019338
N-[[5-(3-chlorophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide
CID 53019373
N-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide
CID 53019358
N-[[5-(4-cyanophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-N-phenylbenzamide
CID 53019262
4-fluoro-N-[[5-(3-fluorophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide
CID 53019244
4-fluoro-N-[[5-(3-methoxyphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide
CID 53019231
N-[[5-(4-chlorophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide
CID 53019310
N-[[1-methyl-5-[4-(2-methylpropyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylacetamide
CID 53019199
N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide
CID 53019302
1-methyl-3-[(N-(4-methylbenzoyl)anilino)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 92896902
3-[(N-(4-fluorobenzoyl)anilino)methyl]-N,1-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 46391559

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide?
The IUPAC name of N-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide (CID 53019361) is N-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide.
What is the SMILES notation for N-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide?
The canonical SMILES for N-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide is Cc1ccc(C)c(S(=O)(=O)N2CCc3c(c(CN(C(=O)c4ccccc4)c4ccccc4)nn3C)C2)c1.
What is the InChIKey of N-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide?
The InChIKey is OVXKVSATDVUZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-21-14-15-22(2)28(18-21)37(35,36)32-17-16-27-25(19-32)26(30-31(27)3)20-33(24-12-8-5-9-13-24)29(34)23-10-6-4-7-11-23/h4-15,18H,16-17,19-20H2,1-3H3.
What are the key properties of N-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide?
N-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide has a molecular weight of 514.65 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide is sourced from PubChem (CID 53019361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).