1-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol

C28H33BrN6O3S — CID 10282468

IUPAC1-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccncc34)CC2)C1
InChIInChI=1S/C28H33BrN6O3S/c1-39(37,38)34-13-9-27-25(18-34)28(20-2-4-21(29)5-3-20)32-35(27)17-22(36)16-33-11-7-19(8-12-33)23-15-31-26-6-10-30-14-24(23)26/h2-6,10,14-15,19,22,31,36H,7-9,11-13,16-18H2,1H3
InChIKeyJCPYLQMDIBMVPM-UHFFFAOYSA-N
MW613.58 g/mol
LogP3.75
Rot. Bonds7

About 1-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol

1-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol (PubChem CID 10282468) has the molecular formula C28H33BrN6O3S and a molecular weight of 613.58 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol
PubChem CID10282468
Molecular FormulaC28H33BrN6O3S
Molecular Weight613.58 g/mol
Exact Mass612.15
IUPAC Name1-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccncc34)CC2)C1
InChIInChI=1S/C28H33BrN6O3S/c1-39(37,38)34-13-9-27-25(18-34)28(20-2-4-21(29)5-3-20)32-35(27)17-22(36)16-33-11-7-19(8-12-33)23-15-31-26-6-10-30-14-24(23)26/h2-6,10,14-15,19,22,31,36H,7-9,11-13,16-18H2,1H3
InChIKeyJCPYLQMDIBMVPM-UHFFFAOYSA-N
XLogP3.75
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.58
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol (CID 10282468) is 1-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol is CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccncc34)CC2)C1.
What is the InChIKey of 1-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol?
The InChIKey is JCPYLQMDIBMVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN6O3S/c1-39(37,38)34-13-9-27-25(18-34)28(20-2-4-21(29)5-3-20)32-35(27)17-22(36)16-33-11-7-19(8-12-33)23-15-31-26-6-10-30-14-24(23)26/h2-6,10,14-15,19,22,31,36H,7-9,11-13,16-18H2,1H3.
What are the key properties of 1-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol?
1-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol has a molecular weight of 613.58 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 10282468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).