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

C22H19N7O4S — CID 19581607

IUPACmethyl 4-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCOC(=O)c1sc2ncn3nc(-c4cccc(Cn5nc(C)c([N+](=O)[O-])c5C)c4)nc3c2c1C
InChIInChI=1S/C22H19N7O4S/c1-11-16-20-24-19(26-28(20)10-23-21(16)34-18(11)22(30)33-4)15-7-5-6-14(8-15)9-27-13(3)17(29(31)32)12(2)25-27/h5-8,10H,9H2,1-4H3
InChIKeyBKASJMJOILPBNE-UHFFFAOYSA-N
MW477.51 g/mol
LogP3.87
Rot. Bonds5

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

methyl 4-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 19581607) has the molecular formula C22H19N7O4S and a molecular weight of 477.51 g/mol. Its IUPAC name is methyl 4-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID19581607
Molecular FormulaC22H19N7O4S
Molecular Weight477.51 g/mol
Exact Mass477.12
IUPAC Namemethyl 4-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCOC(=O)c1sc2ncn3nc(-c4cccc(Cn5nc(C)c([N+](=O)[O-])c5C)c4)nc3c2c1C
InChIInChI=1S/C22H19N7O4S/c1-11-16-20-24-19(26-28(20)10-23-21(16)34-18(11)22(30)33-4)15-7-5-6-14(8-15)9-27-13(3)17(29(31)32)12(2)25-27/h5-8,10H,9H2,1-4H3
InChIKeyBKASJMJOILPBNE-UHFFFAOYSA-N
XLogP3.87
TPSA130.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of methyl 4-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 19581607) is methyl 4-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for methyl 4-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for methyl 4-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is COC(=O)c1sc2ncn3nc(-c4cccc(Cn5nc(C)c([N+](=O)[O-])c5C)c4)nc3c2c1C.
What is the InChIKey of methyl 4-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is BKASJMJOILPBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O4S/c1-11-16-20-24-19(26-28(20)10-23-21(16)34-18(11)22(30)33-4)15-7-5-6-14(8-15)9-27-13(3)17(29(31)32)12(2)25-27/h5-8,10H,9H2,1-4H3.
What are the key properties of methyl 4-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
methyl 4-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 477.51 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 19581607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).