4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one

C29H33BrClN5O4S — CID 10305142

IUPAC4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CCCN2CCC(N3C(=O)COc4ccc(Cl)cc43)CC2)C1
InChIInChI=1S/C29H33BrClN5O4S/c1-41(38,39)34-16-11-25-24(18-34)29(20-3-5-21(30)6-4-20)32-35(25)13-2-12-33-14-9-23(10-15-33)36-26-17-22(31)7-8-27(26)40-19-28(36)37/h3-8,17,23H,2,9-16,18-19H2,1H3
InChIKeyBNUKWTZNHHNSEF-UHFFFAOYSA-N
MW663.04 g/mol
LogP4.56
Rot. Bonds7

About 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one

4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one (PubChem CID 10305142) has the molecular formula C29H33BrClN5O4S and a molecular weight of 663.04 g/mol. Its IUPAC name is 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one
PubChem CID10305142
Molecular FormulaC29H33BrClN5O4S
Molecular Weight663.04 g/mol
Exact Mass661.11
IUPAC Name4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CCCN2CCC(N3C(=O)COc4ccc(Cl)cc43)CC2)C1
InChIInChI=1S/C29H33BrClN5O4S/c1-41(38,39)34-16-11-25-24(18-34)29(20-3-5-21(30)6-4-20)32-35(25)13-2-12-33-14-9-23(10-15-33)36-26-17-22(31)7-8-27(26)40-19-28(36)37/h3-8,17,23H,2,9-16,18-19H2,1H3
InChIKeyBNUKWTZNHHNSEF-UHFFFAOYSA-N
XLogP4.56
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.04
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one (CID 10305142) is 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one is CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CCCN2CCC(N3C(=O)COc4ccc(Cl)cc43)CC2)C1.
What is the InChIKey of 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one?
The InChIKey is BNUKWTZNHHNSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrClN5O4S/c1-41(38,39)34-16-11-25-24(18-34)29(20-3-5-21(30)6-4-20)32-35(25)13-2-12-33-14-9-23(10-15-33)36-26-17-22(31)7-8-27(26)40-19-28(36)37/h3-8,17,23H,2,9-16,18-19H2,1H3.
What are the key properties of 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one?
4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one has a molecular weight of 663.04 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one is sourced from PubChem (CID 10305142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).