4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide

C15H14BrN5O2S — CID 17020428

IUPAC4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide
SMILESCc1nc2sc3c(c2c(=O)n1NC(=O)c1c(Br)cnn1C)CCC3
InChIInChI=1S/C15H14BrN5O2S/c1-7-18-14-11(8-4-3-5-10(8)24-14)15(23)21(7)19-13(22)12-9(16)6-17-20(12)2/h6H,3-5H2,1-2H3,(H,19,22)
InChIKeyGZYHFPXQBQDTQN-UHFFFAOYSA-N
MW408.28 g/mol
LogP2.14
Rot. Bonds2

About 4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide

4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide (PubChem CID 17020428) has the molecular formula C15H14BrN5O2S and a molecular weight of 408.28 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide
PubChem CID17020428
Molecular FormulaC15H14BrN5O2S
Molecular Weight408.28 g/mol
Exact Mass407.01
IUPAC Name4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide
SMILESCc1nc2sc3c(c2c(=O)n1NC(=O)c1c(Br)cnn1C)CCC3
InChIInChI=1S/C15H14BrN5O2S/c1-7-18-14-11(8-4-3-5-10(8)24-14)15(23)21(7)19-13(22)12-9(16)6-17-20(12)2/h6H,3-5H2,1-2H3,(H,19,22)
InChIKeyGZYHFPXQBQDTQN-UHFFFAOYSA-N
XLogP2.14
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide with MolForge

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Related Compounds

4-chloro-1,3-dimethyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide
CID 17020407
1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-3-carboxamide
CID 19575101
4-bromo-1-ethyl-N-(5-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-4-yl)pyrazole-3-carboxamide
CID 17020713
4-iodo-1-methyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pyrazole-3-carboxamide
CID 4155918
1-ethyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-3-carboxamide
CID 4769637
N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide
CID 3123930
1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide
CID 17020754
N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 17020774
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 17020720
ethyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3271025
10-methyl-11-(4-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 583310
N-(2-bromo-4-methylphenyl)-2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4126036

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide (CID 17020428) is 4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide is Cc1nc2sc3c(c2c(=O)n1NC(=O)c1c(Br)cnn1C)CCC3.
What is the InChIKey of 4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide?
The InChIKey is GZYHFPXQBQDTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5O2S/c1-7-18-14-11(8-4-3-5-10(8)24-14)15(23)21(7)19-13(22)12-9(16)6-17-20(12)2/h6H,3-5H2,1-2H3,(H,19,22).
What are the key properties of 4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide?
4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide has a molecular weight of 408.28 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 17020428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).