10-benzyl-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-ol

C19H17FN6OS — CID 167218783

IUPAC10-benzyl-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-ol
SMILESCn1c2c(c3sc(Cc4[nH]ncc4F)nc31)C=NN(Cc1ccccc1)C2O
InChIInChI=1S/C19H17FN6OS/c1-25-16-12(8-22-26(19(16)27)10-11-5-3-2-4-6-11)17-18(25)23-15(28-17)7-14-13(20)9-21-24-14/h2-6,8-9,19,27H,7,10H2,1H3,(H,21,24)
InChIKeyLLPGORKUZDRQMU-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.93
Rot. Bonds4

About 10-benzyl-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-ol

10-benzyl-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-ol (PubChem CID 167218783) has the molecular formula C19H17FN6OS and a molecular weight of 396.45 g/mol. Its IUPAC name is 10-benzyl-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-ol.

Molecular Properties

Compound Name10-benzyl-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-ol
PubChem CID167218783
Molecular FormulaC19H17FN6OS
Molecular Weight396.45 g/mol
Exact Mass396.12
IUPAC Name10-benzyl-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-ol
SMILESCn1c2c(c3sc(Cc4[nH]ncc4F)nc31)C=NN(Cc1ccccc1)C2O
InChIInChI=1S/C19H17FN6OS/c1-25-16-12(8-22-26(19(16)27)10-11-5-3-2-4-6-11)17-18(25)23-15(28-17)7-14-13(20)9-21-24-14/h2-6,8-9,19,27H,7,10H2,1H3,(H,21,24)
InChIKeyLLPGORKUZDRQMU-UHFFFAOYSA-N
XLogP2.93
TPSA82.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-benzyl-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-ol?
The IUPAC name of 10-benzyl-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-ol (CID 167218783) is 10-benzyl-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-ol.
What is the SMILES notation for 10-benzyl-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-ol?
The canonical SMILES for 10-benzyl-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-ol is Cn1c2c(c3sc(Cc4[nH]ncc4F)nc31)C=NN(Cc1ccccc1)C2O.
What is the InChIKey of 10-benzyl-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-ol?
The InChIKey is LLPGORKUZDRQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6OS/c1-25-16-12(8-22-26(19(16)27)10-11-5-3-2-4-6-11)17-18(25)23-15(28-17)7-14-13(20)9-21-24-14/h2-6,8-9,19,27H,7,10H2,1H3,(H,21,24).
What are the key properties of 10-benzyl-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-ol?
10-benzyl-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-ol has a molecular weight of 396.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-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-ol is sourced from PubChem (CID 167218783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).