11,12-dimethyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C19H15N7O2S — CID 19583676

IUPAC11,12-dimethyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1sc2ncn3nc(-c4ccc(Cn5cc([N+](=O)[O-])cn5)cc4)nc3c2c1C
InChIInChI=1S/C19H15N7O2S/c1-11-12(2)29-19-16(11)18-22-17(23-25(18)10-20-19)14-5-3-13(4-6-14)8-24-9-15(7-21-24)26(27)28/h3-7,9-10H,8H2,1-2H3
InChIKeyJBEHULSERABJND-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.78
Rot. Bonds4

About 11,12-dimethyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

11,12-dimethyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19583676) has the molecular formula C19H15N7O2S and a molecular weight of 405.44 g/mol. Its IUPAC name is 11,12-dimethyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name11,12-dimethyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19583676
Molecular FormulaC19H15N7O2S
Molecular Weight405.44 g/mol
Exact Mass405.10
IUPAC Name11,12-dimethyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1sc2ncn3nc(-c4ccc(Cn5cc([N+](=O)[O-])cn5)cc4)nc3c2c1C
InChIInChI=1S/C19H15N7O2S/c1-11-12(2)29-19-16(11)18-22-17(23-25(18)10-20-19)14-5-3-13(4-6-14)8-24-9-15(7-21-24)26(27)28/h3-7,9-10H,8H2,1-2H3
InChIKeyJBEHULSERABJND-UHFFFAOYSA-N
XLogP3.78
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 11,12-dimethyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene 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 11,12-dimethyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 11,12-dimethyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19583676) is 11,12-dimethyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 11,12-dimethyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 11,12-dimethyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1sc2ncn3nc(-c4ccc(Cn5cc([N+](=O)[O-])cn5)cc4)nc3c2c1C.
What is the InChIKey of 11,12-dimethyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is JBEHULSERABJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O2S/c1-11-12(2)29-19-16(11)18-22-17(23-25(18)10-20-19)14-5-3-13(4-6-14)8-24-9-15(7-21-24)26(27)28/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 11,12-dimethyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
11,12-dimethyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 405.44 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dimethyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19583676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).