4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-12-[(4-methoxy-1H-pyrazol-5-yl)methyl]-7-methyl-10-oxa-3-thia-5,7,12,13-tetrazatricyclo[6.6.0.02,6]tetradeca-1(8),2(6),4,13-tetraene

C18H19FN8O2S — CID 174090027

IUPAC4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-12-[(4-methoxy-1H-pyrazol-5-yl)methyl]-7-methyl-10-oxa-3-thia-5,7,12,13-tetrazatricyclo[6.6.0.02,6]tetradeca-1(8),2(6),4,13-tetraene
SMILESCOc1cn[nH]c1CN1COCc2c(c3sc(Cc4[nH]ncc4F)nc3n2C)C=N1
InChIInChI=1S/C18H19FN8O2S/c1-26-14-8-29-9-27(7-13-15(28-2)6-21-25-13)22-4-10(14)17-18(26)23-16(30-17)3-12-11(19)5-20-24-12/h4-6H,3,7-9H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyPIWICGAZASGNMJ-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.14
Rot. Bonds5

About 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-12-[(4-methoxy-1H-pyrazol-5-yl)methyl]-7-methyl-10-oxa-3-thia-5,7,12,13-tetrazatricyclo[6.6.0.02,6]tetradeca-1(8),2(6),4,13-tetraene

4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-12-[(4-methoxy-1H-pyrazol-5-yl)methyl]-7-methyl-10-oxa-3-thia-5,7,12,13-tetrazatricyclo[6.6.0.02,6]tetradeca-1(8),2(6),4,13-tetraene (PubChem CID 174090027) has the molecular formula C18H19FN8O2S and a molecular weight of 430.47 g/mol. Its IUPAC name is 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-12-[(4-methoxy-1H-pyrazol-5-yl)methyl]-7-methyl-10-oxa-3-thia-5,7,12,13-tetrazatricyclo[6.6.0.02,6]tetradeca-1(8),2(6),4,13-tetraene.

Molecular Properties

Compound Name4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-12-[(4-methoxy-1H-pyrazol-5-yl)methyl]-7-methyl-10-oxa-3-thia-5,7,12,13-tetrazatricyclo[6.6.0.02,6]tetradeca-1(8),2(6),4,13-tetraene
PubChem CID174090027
Molecular FormulaC18H19FN8O2S
Molecular Weight430.47 g/mol
Exact Mass430.13
IUPAC Name4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-12-[(4-methoxy-1H-pyrazol-5-yl)methyl]-7-methyl-10-oxa-3-thia-5,7,12,13-tetrazatricyclo[6.6.0.02,6]tetradeca-1(8),2(6),4,13-tetraene
SMILESCOc1cn[nH]c1CN1COCc2c(c3sc(Cc4[nH]ncc4F)nc3n2C)C=N1
InChIInChI=1S/C18H19FN8O2S/c1-26-14-8-29-9-27(7-13-15(28-2)6-21-25-13)22-4-10(14)17-18(26)23-16(30-17)3-12-11(19)5-20-24-12/h4-6H,3,7-9H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyPIWICGAZASGNMJ-UHFFFAOYSA-N
XLogP2.14
TPSA109.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-12-[(4-methoxy-1H-pyrazol-5-yl)methyl]-7-methyl-10-oxa-3-thia-5,7,12,13-tetrazatricyclo[6.6.0.02,6]tetradeca-1(8),2(6),4,13-tetraene?
The IUPAC name of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-12-[(4-methoxy-1H-pyrazol-5-yl)methyl]-7-methyl-10-oxa-3-thia-5,7,12,13-tetrazatricyclo[6.6.0.02,6]tetradeca-1(8),2(6),4,13-tetraene (CID 174090027) is 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-12-[(4-methoxy-1H-pyrazol-5-yl)methyl]-7-methyl-10-oxa-3-thia-5,7,12,13-tetrazatricyclo[6.6.0.02,6]tetradeca-1(8),2(6),4,13-tetraene.
What is the SMILES notation for 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-12-[(4-methoxy-1H-pyrazol-5-yl)methyl]-7-methyl-10-oxa-3-thia-5,7,12,13-tetrazatricyclo[6.6.0.02,6]tetradeca-1(8),2(6),4,13-tetraene?
The canonical SMILES for 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-12-[(4-methoxy-1H-pyrazol-5-yl)methyl]-7-methyl-10-oxa-3-thia-5,7,12,13-tetrazatricyclo[6.6.0.02,6]tetradeca-1(8),2(6),4,13-tetraene is COc1cn[nH]c1CN1COCc2c(c3sc(Cc4[nH]ncc4F)nc3n2C)C=N1.
What is the InChIKey of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-12-[(4-methoxy-1H-pyrazol-5-yl)methyl]-7-methyl-10-oxa-3-thia-5,7,12,13-tetrazatricyclo[6.6.0.02,6]tetradeca-1(8),2(6),4,13-tetraene?
The InChIKey is PIWICGAZASGNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN8O2S/c1-26-14-8-29-9-27(7-13-15(28-2)6-21-25-13)22-4-10(14)17-18(26)23-16(30-17)3-12-11(19)5-20-24-12/h4-6H,3,7-9H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-12-[(4-methoxy-1H-pyrazol-5-yl)methyl]-7-methyl-10-oxa-3-thia-5,7,12,13-tetrazatricyclo[6.6.0.02,6]tetradeca-1(8),2(6),4,13-tetraene?
4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-12-[(4-methoxy-1H-pyrazol-5-yl)methyl]-7-methyl-10-oxa-3-thia-5,7,12,13-tetrazatricyclo[6.6.0.02,6]tetradeca-1(8),2(6),4,13-tetraene has a molecular weight of 430.47 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-12-[(4-methoxy-1H-pyrazol-5-yl)methyl]-7-methyl-10-oxa-3-thia-5,7,12,13-tetrazatricyclo[6.6.0.02,6]tetradeca-1(8),2(6),4,13-tetraene is sourced from PubChem (CID 174090027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).