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

C29H27N5O3S — CID 53019262

IUPACN-[[5-(4-cyanophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-N-phenylbenzamide
SMILESCc1ccc(C(=O)N(Cc2nn(C)c3c2CN(S(=O)(=O)c2ccc(C#N)cc2)CC3)c2ccccc2)cc1
InChIInChI=1S/C29H27N5O3S/c1-21-8-12-23(13-9-21)29(35)34(24-6-4-3-5-7-24)20-27-26-19-33(17-16-28(26)32(2)31-27)38(36,37)25-14-10-22(18-30)11-15-25/h3-15H,16-17,19-20H2,1-2H3
InChIKeyUQJTVHJRTSBWOF-UHFFFAOYSA-N
MW525.63 g/mol
LogP4.19
Rot. Bonds6

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

N-[[5-(4-cyanophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-N-phenylbenzamide (PubChem CID 53019262) has the molecular formula C29H27N5O3S and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[[5-(4-cyanophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-N-phenylbenzamide.

Molecular Properties

Compound NameN-[[5-(4-cyanophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-N-phenylbenzamide
PubChem CID53019262
Molecular FormulaC29H27N5O3S
Molecular Weight525.63 g/mol
Exact Mass525.18
IUPAC NameN-[[5-(4-cyanophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-N-phenylbenzamide
SMILESCc1ccc(C(=O)N(Cc2nn(C)c3c2CN(S(=O)(=O)c2ccc(C#N)cc2)CC3)c2ccccc2)cc1
InChIInChI=1S/C29H27N5O3S/c1-21-8-12-23(13-9-21)29(35)34(24-6-4-3-5-7-24)20-27-26-19-33(17-16-28(26)32(2)31-27)38(36,37)25-14-10-22(18-30)11-15-25/h3-15H,16-17,19-20H2,1-2H3
InChIKeyUQJTVHJRTSBWOF-UHFFFAOYSA-N
XLogP4.19
TPSA99.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(2,5-dimethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-phenylbenzamide
CID 53019361
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
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-(4-chlorophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2-fluoro-N-phenylbenzamide
CID 53019310
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-[[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-[(1-methyl-5-quinolin-8-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide
CID 53019358
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
N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide
CID 53019302
5-(benzenesulfonyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 50832764
5-(4-chlorophenyl)sulfonyl-1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 50832650

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-cyanophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-N-phenylbenzamide?
The IUPAC name of 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) is N-[[5-(4-cyanophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-N-phenylbenzamide.
What is the SMILES notation for N-[[5-(4-cyanophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-N-phenylbenzamide?
The canonical SMILES for N-[[5-(4-cyanophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-N-phenylbenzamide is Cc1ccc(C(=O)N(Cc2nn(C)c3c2CN(S(=O)(=O)c2ccc(C#N)cc2)CC3)c2ccccc2)cc1.
What is the InChIKey of N-[[5-(4-cyanophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-N-phenylbenzamide?
The InChIKey is UQJTVHJRTSBWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3S/c1-21-8-12-23(13-9-21)29(35)34(24-6-4-3-5-7-24)20-27-26-19-33(17-16-28(26)32(2)31-27)38(36,37)25-14-10-22(18-30)11-15-25/h3-15H,16-17,19-20H2,1-2H3.
What are the key properties of N-[[5-(4-cyanophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-N-phenylbenzamide?
N-[[5-(4-cyanophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-N-phenylbenzamide has a molecular weight of 525.63 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-cyanophenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-N-phenylbenzamide is sourced from PubChem (CID 53019262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).