10-[(E)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C21H17ClN4OS — CID 8586428

IUPAC10-[(E)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C/c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C21H17ClN4OS/c1-12-14(19(22)26(25-12)13-6-3-2-4-7-13)10-11-17-23-20(27)18-15-8-5-9-16(15)28-21(18)24-17/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,23,24,27)/b11-10+
InChIKeyUGBZLKYQLZRAFA-ZHACJKMWSA-N
MW408.91 g/mol
LogP4.79
Rot. Bonds3

About 10-[(E)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[(E)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 8586428) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is 10-[(E)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[(E)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID8586428
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC Name10-[(E)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C/c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C21H17ClN4OS/c1-12-14(19(22)26(25-12)13-6-3-2-4-7-13)10-11-17-23-20(27)18-15-8-5-9-16(15)28-21(18)24-17/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,23,24,27)/b11-10+
InChIKeyUGBZLKYQLZRAFA-ZHACJKMWSA-N
XLogP4.79
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-[(E)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

2-[2-(4-fluorophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4313142
2-[2-(2-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4019091
5-[2-(2-iodophenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 4968772
5-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 16555282
10-[(E)-2-(4-nitrophenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8586390
5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 22830092
5-(2-thiophen-3-ylethenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 4794572
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8015022
5-[(E)-2-(4-propoxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 16555289
(7S)-7-methyl-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586300
2-[2-methoxy-4-[(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]acetic acid
CID 8586245
5-[(E)-2-(3-chloro-4,5-dihydroxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 135824559

Frequently Asked Questions

What is the IUPAC name of 10-[(E)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[(E)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 8586428) is 10-[(E)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[(E)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[(E)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is Cc1nn(-c2ccccc2)c(Cl)c1/C=C/c1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of 10-[(E)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is UGBZLKYQLZRAFA-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c1-12-14(19(22)26(25-12)13-6-3-2-4-7-13)10-11-17-23-20(27)18-15-8-5-9-16(15)28-21(18)24-17/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,23,24,27)/b11-10+.
What are the key properties of 10-[(E)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[(E)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 408.91 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(E)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 8586428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).