7-(3-bromophenyl)-6-N-(4-chlorophenyl)-3-N-cyclohexyl-5-methyl-2-methylsulfanyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

C28H29BrClN5O2S — CID 139234007

IUPAC7-(3-bromophenyl)-6-N-(4-chlorophenyl)-3-N-cyclohexyl-5-methyl-2-methylsulfanyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCSc1nn2c(c1C(=O)NC1CCCCC1)NC(C)=C(C(=O)Nc1ccc(Cl)cc1)C2c1cccc(Br)c1
InChIInChI=1S/C28H29BrClN5O2S/c1-16-22(26(36)33-21-13-11-19(30)12-14-21)24(17-7-6-8-18(29)15-17)35-25(31-16)23(28(34-35)38-2)27(37)32-20-9-4-3-5-10-20/h6-8,11-15,20,24,31H,3-5,9-10H2,1-2H3,(H,32,37)(H,33,36)
InChIKeyGLNLAHLUKHDLSA-UHFFFAOYSA-N
MW615.00 g/mol
LogP7.01
Rot. Bonds6

About 7-(3-bromophenyl)-6-N-(4-chlorophenyl)-3-N-cyclohexyl-5-methyl-2-methylsulfanyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

7-(3-bromophenyl)-6-N-(4-chlorophenyl)-3-N-cyclohexyl-5-methyl-2-methylsulfanyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 139234007) has the molecular formula C28H29BrClN5O2S and a molecular weight of 615.00 g/mol. Its IUPAC name is 7-(3-bromophenyl)-6-N-(4-chlorophenyl)-3-N-cyclohexyl-5-methyl-2-methylsulfanyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name7-(3-bromophenyl)-6-N-(4-chlorophenyl)-3-N-cyclohexyl-5-methyl-2-methylsulfanyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID139234007
Molecular FormulaC28H29BrClN5O2S
Molecular Weight615.00 g/mol
Exact Mass613.09
IUPAC Name7-(3-bromophenyl)-6-N-(4-chlorophenyl)-3-N-cyclohexyl-5-methyl-2-methylsulfanyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCSc1nn2c(c1C(=O)NC1CCCCC1)NC(C)=C(C(=O)Nc1ccc(Cl)cc1)C2c1cccc(Br)c1
InChIInChI=1S/C28H29BrClN5O2S/c1-16-22(26(36)33-21-13-11-19(30)12-14-21)24(17-7-6-8-18(29)15-17)35-25(31-16)23(28(34-35)38-2)27(37)32-20-9-4-3-5-10-20/h6-8,11-15,20,24,31H,3-5,9-10H2,1-2H3,(H,32,37)(H,33,36)
InChIKeyGLNLAHLUKHDLSA-UHFFFAOYSA-N
XLogP7.01
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.00
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromophenyl)-6-N-(4-chlorophenyl)-3-N-cyclohexyl-5-methyl-2-methylsulfanyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of 7-(3-bromophenyl)-6-N-(4-chlorophenyl)-3-N-cyclohexyl-5-methyl-2-methylsulfanyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 139234007) is 7-(3-bromophenyl)-6-N-(4-chlorophenyl)-3-N-cyclohexyl-5-methyl-2-methylsulfanyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for 7-(3-bromophenyl)-6-N-(4-chlorophenyl)-3-N-cyclohexyl-5-methyl-2-methylsulfanyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for 7-(3-bromophenyl)-6-N-(4-chlorophenyl)-3-N-cyclohexyl-5-methyl-2-methylsulfanyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CSc1nn2c(c1C(=O)NC1CCCCC1)NC(C)=C(C(=O)Nc1ccc(Cl)cc1)C2c1cccc(Br)c1.
What is the InChIKey of 7-(3-bromophenyl)-6-N-(4-chlorophenyl)-3-N-cyclohexyl-5-methyl-2-methylsulfanyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is GLNLAHLUKHDLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrClN5O2S/c1-16-22(26(36)33-21-13-11-19(30)12-14-21)24(17-7-6-8-18(29)15-17)35-25(31-16)23(28(34-35)38-2)27(37)32-20-9-4-3-5-10-20/h6-8,11-15,20,24,31H,3-5,9-10H2,1-2H3,(H,32,37)(H,33,36).
What are the key properties of 7-(3-bromophenyl)-6-N-(4-chlorophenyl)-3-N-cyclohexyl-5-methyl-2-methylsulfanyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
7-(3-bromophenyl)-6-N-(4-chlorophenyl)-3-N-cyclohexyl-5-methyl-2-methylsulfanyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 615.00 g/mol, XLogP of 7.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromophenyl)-6-N-(4-chlorophenyl)-3-N-cyclohexyl-5-methyl-2-methylsulfanyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 139234007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).