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

C17H17FN8S — CID 170031149

IUPAC4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene
SMILESCn1ccc(CN2Cc3c(c4sc(Cc5[nH]ncc5F)nc4n3C)C=N2)n1
InChIInChI=1S/C17H17FN8S/c1-24-4-3-10(23-24)8-26-9-14-11(6-20-26)16-17(25(14)2)21-15(27-16)5-13-12(18)7-19-22-13/h3-4,6-7H,5,8-9H2,1-2H3,(H,19,22)
InChIKeyKPEQODQFGCQYPW-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.17
Rot. Bonds4

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

4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene (PubChem CID 170031149) has the molecular formula C17H17FN8S and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene.

Molecular Properties

Compound Name4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene
PubChem CID170031149
Molecular FormulaC17H17FN8S
Molecular Weight384.44 g/mol
Exact Mass384.13
IUPAC Name4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene
SMILESCn1ccc(CN2Cc3c(c4sc(Cc5[nH]ncc5F)nc4n3C)C=N2)n1
InChIInChI=1S/C17H17FN8S/c1-24-4-3-10(23-24)8-26-9-14-11(6-20-26)16-17(25(14)2)21-15(27-16)5-13-12(18)7-19-22-13/h3-4,6-7H,5,8-9H2,1-2H3,(H,19,22)
InChIKeyKPEQODQFGCQYPW-UHFFFAOYSA-N
XLogP2.17
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene?
The IUPAC name of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene (CID 170031149) is 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene.
What is the SMILES notation for 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene?
The canonical SMILES for 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene is Cn1ccc(CN2Cc3c(c4sc(Cc5[nH]ncc5F)nc4n3C)C=N2)n1.
What is the InChIKey of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene?
The InChIKey is KPEQODQFGCQYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN8S/c1-24-4-3-10(23-24)8-26-9-14-11(6-20-26)16-17(25(14)2)21-15(27-16)5-13-12(18)7-19-22-13/h3-4,6-7H,5,8-9H2,1-2H3,(H,19,22).
What are the key properties of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene?
4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene has a molecular weight of 384.44 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene is sourced from PubChem (CID 170031149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).