4-[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one

C24H21BrCl2N4O3S — CID 170972225

IUPAC4-[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCOc1cc2c(cc1Br)-c1c(c(C(=O)N3CCNC(=O)C3(C)C)nn1-c1cc(Cl)cc(Cl)c1)SC2
InChIInChI=1S/C24H21BrCl2N4O3S/c1-24(2)23(33)28-4-5-30(24)22(32)19-21-20(31(29-19)15-8-13(26)7-14(27)9-15)16-10-17(25)18(34-3)6-12(16)11-35-21/h6-10H,4-5,11H2,1-3H3,(H,28,33)
InChIKeySAMOVOKSPCQHQS-UHFFFAOYSA-N
MW596.33 g/mol
LogP5.57
Rot. Bonds3

About 4-[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one

4-[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 170972225) has the molecular formula C24H21BrCl2N4O3S and a molecular weight of 596.33 g/mol. Its IUPAC name is 4-[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID170972225
Molecular FormulaC24H21BrCl2N4O3S
Molecular Weight596.33 g/mol
Exact Mass593.99
IUPAC Name4-[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCOc1cc2c(cc1Br)-c1c(c(C(=O)N3CCNC(=O)C3(C)C)nn1-c1cc(Cl)cc(Cl)c1)SC2
InChIInChI=1S/C24H21BrCl2N4O3S/c1-24(2)23(33)28-4-5-30(24)22(32)19-21-20(31(29-19)15-8-13(26)7-14(27)9-15)16-10-17(25)18(34-3)6-12(16)11-35-21/h6-10H,4-5,11H2,1-3H3,(H,28,33)
InChIKeySAMOVOKSPCQHQS-UHFFFAOYSA-N
XLogP5.57
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.33
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one with MolForge

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Related Compounds

[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone
CID 170972145
5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
CID 170972100
7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 170971826
4-(3,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 55218363
4-(2-methoxy-5-methylbenzoyl)-3,3-dimethylpiperazin-2-one
CID 63608428
3,3-dimethyl-4-(3,4,5-trimethoxybenzoyl)piperazin-2-one
CID 16863762
4-(2,5-dimethoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 16863923
4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 81005031
8-bromo-N-(1-cyclopropylethyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 170972133
5-[3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-1-pyrimidin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
CID 170972012
5-[3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
CID 170972177
4-(3-methoxy-4-methylbenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362140

Frequently Asked Questions

What is the IUPAC name of 4-[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one (CID 170972225) is 4-[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one is COc1cc2c(cc1Br)-c1c(c(C(=O)N3CCNC(=O)C3(C)C)nn1-c1cc(Cl)cc(Cl)c1)SC2.
What is the InChIKey of 4-[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is SAMOVOKSPCQHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrCl2N4O3S/c1-24(2)23(33)28-4-5-30(24)22(32)19-21-20(31(29-19)15-8-13(26)7-14(27)9-15)16-10-17(25)18(34-3)6-12(16)11-35-21/h6-10H,4-5,11H2,1-3H3,(H,28,33).
What are the key properties of 4-[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one?
4-[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 596.33 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 170972225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).