6-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridin-7-one

C26H32N4O4S — CID 44581390

IUPAC6-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridin-7-one
SMILESCOc1ccc(N2N=C(S(C)(=O)=O)C3CCN(c4ccc(C5(CN(C)C)CC5)cc4)C(=O)C32)cc1
InChIInChI=1S/C26H32N4O4S/c1-28(2)17-26(14-15-26)18-5-7-19(8-6-18)29-16-13-22-23(25(29)31)30(27-24(22)35(4,32)33)20-9-11-21(34-3)12-10-20/h5-12,22-23H,13-17H2,1-4H3
InChIKeyJCWCHQSJMSXHAQ-UHFFFAOYSA-N
MW496.63 g/mol
LogP2.89
Rot. Bonds6

About 6-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridin-7-one

6-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridin-7-one (PubChem CID 44581390) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 6-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridin-7-one.

Molecular Properties

Compound Name6-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridin-7-one
PubChem CID44581390
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name6-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridin-7-one
SMILESCOc1ccc(N2N=C(S(C)(=O)=O)C3CCN(c4ccc(C5(CN(C)C)CC5)cc4)C(=O)C32)cc1
InChIInChI=1S/C26H32N4O4S/c1-28(2)17-26(14-15-26)18-5-7-19(8-6-18)29-16-13-22-23(25(29)31)30(27-24(22)35(4,32)33)20-9-11-21(34-3)12-10-20/h5-12,22-23H,13-17H2,1-4H3
InChIKeyJCWCHQSJMSXHAQ-UHFFFAOYSA-N
XLogP2.89
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridine-3-carboxamide
CID 59841823
N-[1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-2-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 58778166
5-[4-[1-[[di(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-(4-methoxyphenyl)-6,7-dihydrotriazolo[4,5-c]pyridin-4-one
CID 10457577
N-[1-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]cyclopropanesulfonamide
CID 91911271
2-[1-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide
CID 142761083
1-(4-methoxyphenyl)-3-methylsulfonyl-6-[4-[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopropyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 44581457
cis-(1S,2S)-2-[(dimethylamino)methyl]-2-(4-methoxyphenyl)cyclohexan-1-ol
CID 58954914
N-[2-[1-[4-[3-cyano-4-(4-methoxyphenyl)-7-oxo-4,5-dihydro-1H-pyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]ethyl]-N-methylmethanesulfonamide
CID 67551953
1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one
CID 122137382
1-(2-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]methanesulfonamide
CID 53166772
N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 113090768
8-hydroxy-2-(4-methoxyphenyl)-2-azaspiro[4.5]decan-1-one
CID 52911976

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridin-7-one?
The IUPAC name of 6-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridin-7-one (CID 44581390) is 6-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridin-7-one.
What is the SMILES notation for 6-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridin-7-one?
The canonical SMILES for 6-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridin-7-one is COc1ccc(N2N=C(S(C)(=O)=O)C3CCN(c4ccc(C5(CN(C)C)CC5)cc4)C(=O)C32)cc1.
What is the InChIKey of 6-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridin-7-one?
The InChIKey is JCWCHQSJMSXHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-28(2)17-26(14-15-26)18-5-7-19(8-6-18)29-16-13-22-23(25(29)31)30(27-24(22)35(4,32)33)20-9-11-21(34-3)12-10-20/h5-12,22-23H,13-17H2,1-4H3.
What are the key properties of 6-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridin-7-one?
6-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridin-7-one has a molecular weight of 496.63 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-methylsulfonyl-3a,4,5,7a-tetrahydropyrazolo[3,4-c]pyridin-7-one is sourced from PubChem (CID 44581390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).