15-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one

C34H22N4O2 — CID 21239781

About 15-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one

15-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one (PubChem CID 21239781) has the molecular formula C34H22N4O2 and a molecular weight of 518.58 g/mol. Its IUPAC name is 15-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one.

Molecular Properties

• Compound Name: 15-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
• PubChem CID: 21239781
• Molecular Formula: C34H22N4O2
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.17
• IUPAC Name: 15-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
• SMILES: COc1ccc(-c2cc(-c3ccc4c(=O)n5c6ccccc6nc5c5cccc3c45)nn2-c2ccccc2)cc1
• InChI: InChI=1S/C34H22N4O2/c1-40-23-16-14-21(15-17-23)31-20-29(36-38(31)22-8-3-2-4-9-22)24-18-19-27-32-25(24)10-7-11-26(32)33-35-28-12-5-6-13-30(28)37(33)34(27)39/h2-20H,1H3
• InChIKey: LVHHDUGMUDBHHH-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 15-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?

The IUPAC name of 15-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one (CID 21239781) is 15-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one.

What is the SMILES notation for 15-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?

The canonical SMILES for 15-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one is COc1ccc(-c2cc(-c3ccc4c(=O)n5c6ccccc6nc5c5cccc3c45)nn2-c2ccccc2)cc1.

What is the InChIKey of 15-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?

The InChIKey is LVHHDUGMUDBHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4O2/c1-40-23-16-14-21(15-17-23)31-20-29(36-38(31)22-8-3-2-4-9-22)24-18-19-27-32-25(24)10-7-11-26(32)33-35-28-12-5-6-13-30(28)37(33)34(27)39/h2-20H,1H3.

What are the key properties of 15-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?

15-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one has a molecular weight of 518.58 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one is sourced from PubChem (CID 21239781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).