1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-N,5-dimethylpyrazole-4-carboxamide

C27H27N5O2 — CID 26353012

About 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-N,5-dimethylpyrazole-4-carboxamide

1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-N,5-dimethylpyrazole-4-carboxamide (PubChem CID 26353012) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-N,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-N,5-dimethylpyrazole-4-carboxamide
• PubChem CID: 26353012
• Molecular Formula: C27H27N5O2
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.22
• IUPAC Name: 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-N,5-dimethylpyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)N(C)C[C@@H](O)c2ccccc2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2
• InChI: InChI=1S/C27H27N5O2/c1-18-23(26(34)31(2)17-24(33)20-10-4-3-5-11-20)16-29-32(18)27-28-15-21-13-8-12-19-9-6-7-14-22(19)25(21)30-27/h3-7,9-11,14-16,24,33H,8,12-13,17H2,1-2H3/t24-/m1/s1
• InChIKey: ZYLZCODXGXTBMW-XMMPIXPASA-N
• XLogP: 3.93
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-N,5-dimethylpyrazole-4-carboxamide?

The IUPAC name of 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-N,5-dimethylpyrazole-4-carboxamide (CID 26353012) is 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-N,5-dimethylpyrazole-4-carboxamide.

What is the SMILES notation for 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-N,5-dimethylpyrazole-4-carboxamide?

The canonical SMILES for 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-N,5-dimethylpyrazole-4-carboxamide is Cc1c(C(=O)N(C)C[C@@H](O)c2ccccc2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2.

What is the InChIKey of 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-N,5-dimethylpyrazole-4-carboxamide?

The InChIKey is ZYLZCODXGXTBMW-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27N5O2/c1-18-23(26(34)31(2)17-24(33)20-10-4-3-5-11-20)16-29-32(18)27-28-15-21-13-8-12-19-9-6-7-14-22(19)25(21)30-27/h3-7,9-11,14-16,24,33H,8,12-13,17H2,1-2H3/t24-/m1/s1.

What are the key properties of 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-N,5-dimethylpyrazole-4-carboxamide?

1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-N,5-dimethylpyrazole-4-carboxamide has a molecular weight of 453.55 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-[(2S)-2-hydroxy-2-phenylethyl]-N,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 26353012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).