1-phenyl-3-[2-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)hydrazinyl]pyrazol-5-amine

C29H19N9S — CID 139267639

About 1-phenyl-3-[2-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)hydrazinyl]pyrazol-5-amine

1-phenyl-3-[2-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)hydrazinyl]pyrazol-5-amine (PubChem CID 139267639) has the molecular formula C29H19N9S and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-phenyl-3-[2-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)hydrazinyl]pyrazol-5-amine.

Molecular Properties

• Compound Name: 1-phenyl-3-[2-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)hydrazinyl]pyrazol-5-amine
• PubChem CID: 139267639
• Molecular Formula: C29H19N9S
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.15
• IUPAC Name: 1-phenyl-3-[2-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)hydrazinyl]pyrazol-5-amine
• SMILES: Nc1cc(NNc2cccc3c4ccccc4c4c(nnc5sc6cncnc6c54)c23)nn1-c1ccccc1
• InChI: InChI=1S/C29H19N9S/c30-22-13-23(37-38(22)16-7-2-1-3-8-16)34-33-20-12-6-11-18-17-9-4-5-10-19(17)25-26-27-21(14-31-15-32-27)39-29(26)36-35-28(25)24(18)20/h1-15,33H,30H2,(H,34,37)
• InChIKey: CQRMDIFUGHBFKD-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 119.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[2-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)hydrazinyl]pyrazol-5-amine?

The IUPAC name of 1-phenyl-3-[2-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)hydrazinyl]pyrazol-5-amine (CID 139267639) is 1-phenyl-3-[2-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)hydrazinyl]pyrazol-5-amine.

What is the SMILES notation for 1-phenyl-3-[2-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)hydrazinyl]pyrazol-5-amine?

The canonical SMILES for 1-phenyl-3-[2-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)hydrazinyl]pyrazol-5-amine is Nc1cc(NNc2cccc3c4ccccc4c4c(nnc5sc6cncnc6c54)c23)nn1-c1ccccc1.

What is the InChIKey of 1-phenyl-3-[2-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)hydrazinyl]pyrazol-5-amine?

The InChIKey is CQRMDIFUGHBFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N9S/c30-22-13-23(37-38(22)16-7-2-1-3-8-16)34-33-20-12-6-11-18-17-9-4-5-10-19(17)25-26-27-21(14-31-15-32-27)39-29(26)36-35-28(25)24(18)20/h1-15,33H,30H2,(H,34,37).

What are the key properties of 1-phenyl-3-[2-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)hydrazinyl]pyrazol-5-amine?

1-phenyl-3-[2-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)hydrazinyl]pyrazol-5-amine has a molecular weight of 525.60 g/mol, XLogP of 6.30, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-3-[2-(22-thia-17,19,24,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(25),2(7),3,5,8,10,12,14,16,18,20,23-dodecaen-3-yl)hydrazinyl]pyrazol-5-amine is sourced from PubChem (CID 139267639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).