10-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-7-methyl-4-[(2E)-2-(prop-2-enylhydrazinylidene)propyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol

C19H23FN8OS — CID 167158264

IUPAC10-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-7-methyl-4-[(2E)-2-(prop-2-enylhydrazinylidene)propyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol
SMILESC=CCN/N=C(\C)Cc1nc2c(s1)c1c(n2C)C(O)N(Cc2nn(C)cc2F)N=C1
InChIInChI=1S/C19H23FN8OS/c1-5-6-21-24-11(2)7-15-23-18-17(30-15)12-8-22-28(19(29)16(12)27(18)4)10-14-13(20)9-26(3)25-14/h5,8-9,19,21,29H,1,6-7,10H2,2-4H3/b24-11+
InChIKeySXSIKAVIMWRJRU-BHGWPJFGSA-N
MW430.51 g/mol
LogP2.04
Rot. Bonds7

About 10-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-7-methyl-4-[(2E)-2-(prop-2-enylhydrazinylidene)propyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol

10-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-7-methyl-4-[(2E)-2-(prop-2-enylhydrazinylidene)propyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol (PubChem CID 167158264) has the molecular formula C19H23FN8OS and a molecular weight of 430.51 g/mol. Its IUPAC name is 10-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-7-methyl-4-[(2E)-2-(prop-2-enylhydrazinylidene)propyl]-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-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-7-methyl-4-[(2E)-2-(prop-2-enylhydrazinylidene)propyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol
PubChem CID167158264
Molecular FormulaC19H23FN8OS
Molecular Weight430.51 g/mol
Exact Mass430.17
IUPAC Name10-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-7-methyl-4-[(2E)-2-(prop-2-enylhydrazinylidene)propyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol
SMILESC=CCN/N=C(\C)Cc1nc2c(s1)c1c(n2C)C(O)N(Cc2nn(C)cc2F)N=C1
InChIInChI=1S/C19H23FN8OS/c1-5-6-21-24-11(2)7-15-23-18-17(30-15)12-8-22-28(19(29)16(12)27(18)4)10-14-13(20)9-26(3)25-14/h5,8-9,19,21,29H,1,6-7,10H2,2-4H3/b24-11+
InChIKeySXSIKAVIMWRJRU-BHGWPJFGSA-N
XLogP2.04
TPSA95.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 10-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-7-methyl-4-[(2E)-2-(prop-2-enylhydrazinylidene)propyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-7-methyl-4-[(2E)-2-(prop-2-enylhydrazinylidene)propyl]-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-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-7-methyl-4-[(2E)-2-(prop-2-enylhydrazinylidene)propyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol (CID 167158264) is 10-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-7-methyl-4-[(2E)-2-(prop-2-enylhydrazinylidene)propyl]-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-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-7-methyl-4-[(2E)-2-(prop-2-enylhydrazinylidene)propyl]-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-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-7-methyl-4-[(2E)-2-(prop-2-enylhydrazinylidene)propyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol is C=CCN/N=C(\C)Cc1nc2c(s1)c1c(n2C)C(O)N(Cc2nn(C)cc2F)N=C1.
What is the InChIKey of 10-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-7-methyl-4-[(2E)-2-(prop-2-enylhydrazinylidene)propyl]-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 SXSIKAVIMWRJRU-BHGWPJFGSA-N. The full InChI is InChI=1S/C19H23FN8OS/c1-5-6-21-24-11(2)7-15-23-18-17(30-15)12-8-22-28(19(29)16(12)27(18)4)10-14-13(20)9-26(3)25-14/h5,8-9,19,21,29H,1,6-7,10H2,2-4H3/b24-11+.
What are the key properties of 10-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-7-methyl-4-[(2E)-2-(prop-2-enylhydrazinylidene)propyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol?
10-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-7-methyl-4-[(2E)-2-(prop-2-enylhydrazinylidene)propyl]-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 430.51 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-fluoro-1-methylpyrazol-3-yl)methyl]-7-methyl-4-[(2E)-2-(prop-2-enylhydrazinylidene)propyl]-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 167158264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).