4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

C29H24BrN7O5S2 — CID 135516353

IUPAC4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nc3c(cnn3-c3ccc(S(N)(=O)=O)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C29H24BrN7O5S2/c1-42-21-10-4-18(5-11-21)25-14-24(17-2-6-19(30)7-3-17)35-37(25)26(38)16-43-29-33-27-23(28(39)34-29)15-32-36(27)20-8-12-22(13-9-20)44(31,40)41/h2-13,15,25H,14,16H2,1H3,(H2,31,40,41)(H,33,34,39)
InChIKeyMJHSVAQUDJOGHJ-UHFFFAOYSA-N
MW694.59 g/mol
LogP4.00
Rot. Bonds8

About 4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (PubChem CID 135516353) has the molecular formula C29H24BrN7O5S2 and a molecular weight of 694.59 g/mol. Its IUPAC name is 4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
PubChem CID135516353
Molecular FormulaC29H24BrN7O5S2
Molecular Weight694.59 g/mol
Exact Mass693.05
IUPAC Name4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nc3c(cnn3-c3ccc(S(N)(=O)=O)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C29H24BrN7O5S2/c1-42-21-10-4-18(5-11-21)25-14-24(17-2-6-19(30)7-3-17)35-37(25)26(38)16-43-29-33-27-23(28(39)34-29)15-32-36(27)20-8-12-22(13-9-20)44(31,40)41/h2-13,15,25H,14,16H2,1H3,(H2,31,40,41)(H,33,34,39)
InChIKeyMJHSVAQUDJOGHJ-UHFFFAOYSA-N
XLogP4.00
TPSA165.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (CID 135516353) is 4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nc3c(cnn3-c3ccc(S(N)(=O)=O)cc3)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
The InChIKey is MJHSVAQUDJOGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN7O5S2/c1-42-21-10-4-18(5-11-21)25-14-24(17-2-6-19(30)7-3-17)35-37(25)26(38)16-43-29-33-27-23(28(39)34-29)15-32-36(27)20-8-12-22(13-9-20)44(31,40)41/h2-13,15,25H,14,16H2,1H3,(H2,31,40,41)(H,33,34,39).
What are the key properties of 4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?
4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide has a molecular weight of 694.59 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 135516353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).