10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C16H19N9OS — CID 166834070

About 10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 166834070) has the molecular formula C16H19N9OS and a molecular weight of 385.46 g/mol. Its IUPAC name is 10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

• Compound Name: 10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• PubChem CID: 166834070
• Molecular Formula: C16H19N9OS
• Molecular Weight: 385.46 g/mol
• Exact Mass: 385.14
• IUPAC Name: 10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• SMILES: Cn1ccc(Cc2nc3c(s2)c2cnn(C/C(N)=C/NN)c(=O)c2n3C)n1
• InChI: InChI=1S/C16H19N9OS/c1-23-4-3-10(22-23)5-12-21-15-14(27-12)11-7-20-25(8-9(17)6-19-18)16(26)13(11)24(15)2/h3-4,6-7,19H,5,8,17-18H2,1-2H3/b9-6-
• InChIKey: RLUPDAUQQSMKLE-TWGQIWQCSA-N
• XLogP: -0.07
• TPSA: 134.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The IUPAC name of 10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 166834070) is 10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

What is the SMILES notation for 10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The canonical SMILES for 10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cn1ccc(Cc2nc3c(s2)c2cnn(C/C(N)=C/NN)c(=O)c2n3C)n1.

What is the InChIKey of 10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The InChIKey is RLUPDAUQQSMKLE-TWGQIWQCSA-N. The full InChI is InChI=1S/C16H19N9OS/c1-23-4-3-10(22-23)5-12-21-15-14(27-12)11-7-20-25(8-9(17)6-19-18)16(26)13(11)24(15)2/h3-4,6-7,19H,5,8,17-18H2,1-2H3/b9-6-.

What are the key properties of 10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 385.46 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 166834070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).