4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C12H9FN6OS — CID 149329400

IUPAC4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2nc(Cc3[nH]ncc3F)sc2c2cn[nH]c(=O)c21
InChIInChI=1S/C12H9FN6OS/c1-19-9-5(3-14-18-12(9)20)10-11(19)16-8(21-10)2-7-6(13)4-15-17-7/h3-4H,2H2,1H3,(H,15,17)(H,18,20)
InChIKeyYCACOTYNEFIESY-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.32
Rot. Bonds2

About 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 149329400) has the molecular formula C12H9FN6OS and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID149329400
Molecular FormulaC12H9FN6OS
Molecular Weight304.31 g/mol
Exact Mass304.05
IUPAC Name4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2nc(Cc3[nH]ncc3F)sc2c2cn[nH]c(=O)c21
InChIInChI=1S/C12H9FN6OS/c1-19-9-5(3-14-18-12(9)20)10-11(19)16-8(21-10)2-7-6(13)4-15-17-7/h3-4H,2H2,1H3,(H,15,17)(H,18,20)
InChIKeyYCACOTYNEFIESY-UHFFFAOYSA-N
XLogP1.32
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Related Compounds

7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 147899088
7-methyl-4-methylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 158693157
4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-(1,3-thiazol-4-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4-trien-9-one
CID 167158174
7-methyl-10-[(4-methyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 152829137
7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 156656208
4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol
CID 167158251
ethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 143974370
10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 154589003
4-(1H-indazol-4-ylmethyl)-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167533330
7-methyl-10-[(4-methylpyrimidin-2-yl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 157358774
7-methyl-10-[2-(6-methyl-2-pyridinyl)ethyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167570662
8-fluoro-7-methoxy-5-methyl-3H-pyridazino[4,5-b]indol-4-one
CID 168870381

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 149329400) is 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cn1c2nc(Cc3[nH]ncc3F)sc2c2cn[nH]c(=O)c21.
What is the InChIKey of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is YCACOTYNEFIESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN6OS/c1-19-9-5(3-14-18-12(9)20)10-11(19)16-8(21-10)2-7-6(13)4-15-17-7/h3-4H,2H2,1H3,(H,15,17)(H,18,20).
What are the key properties of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 304.31 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 149329400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).