2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C26H31N5O — CID 154988105

About 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 154988105) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
• PubChem CID: 154988105
• Molecular Formula: C26H31N5O
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.25
• IUPAC Name: 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
• SMILES: C[C@]12CC[C@](C)(CC(N(c3ccc(-c4ccc(-c5cn[nH]c5)cc4O)nn3)C3CC3)C1)C2
• InChI: InChI=1S/C26H31N5O/c1-25-9-10-26(2,16-25)13-20(12-25)31(19-4-5-19)24-8-7-22(29-30-24)21-6-3-17(11-23(21)32)18-14-27-28-15-18/h3,6-8,11,14-15,19-20,32H,4-5,9-10,12-13,16H2,1-2H3,(H,27,28)/t20?,25-,26+
• InChIKey: YHWPHEOLHXRKJD-KCTAOMLBSA-N
• XLogP: 5.57
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

The IUPAC name of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 154988105) is 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

What is the SMILES notation for 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

The canonical SMILES for 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is C[C@]12CC[C@](C)(CC(N(c3ccc(-c4ccc(-c5cn[nH]c5)cc4O)nn3)C3CC3)C1)C2.

What is the InChIKey of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

The InChIKey is YHWPHEOLHXRKJD-KCTAOMLBSA-N. The full InChI is InChI=1S/C26H31N5O/c1-25-9-10-26(2,16-25)13-20(12-25)31(19-4-5-19)24-8-7-22(29-30-24)21-6-3-17(11-23(21)32)18-14-27-28-15-18/h3,6-8,11,14-15,19-20,32H,4-5,9-10,12-13,16H2,1-2H3,(H,27,28)/t20?,25-,26+.

What are the key properties of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?

2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 429.57 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 154988105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).