3-[4-[4-(2-chlorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol

C23H19ClF3N5O — CID 154636112

About 3-[4-[4-(2-chlorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol

3-[4-[4-(2-chlorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 154636112) has the molecular formula C23H19ClF3N5O and a molecular weight of 473.89 g/mol. Its IUPAC name is 3-[4-[4-(2-chlorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[4-(2-chlorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
• PubChem CID: 154636112
• Molecular Formula: C23H19ClF3N5O
• Molecular Weight: 473.89 g/mol
• Exact Mass: 473.12
• IUPAC Name: 3-[4-[4-(2-chlorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
• SMILES: CC1(O)CC(n2ncc(-c3[nH]cc(-c4ccccc4Cl)c3-c3cnccn3)c2C(F)(F)F)C1
• InChI: InChI=1S/C23H19ClF3N5O/c1-22(33)8-13(9-22)32-21(23(25,26)27)16(11-31-32)20-19(18-12-28-6-7-29-18)15(10-30-20)14-4-2-3-5-17(14)24/h2-7,10-13,30,33H,8-9H2,1H3
• InChIKey: AVPUVZNAKWMATO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.89
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-chlorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?

The IUPAC name of 3-[4-[4-(2-chlorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 154636112) is 3-[4-[4-(2-chlorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.

What is the SMILES notation for 3-[4-[4-(2-chlorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?

The canonical SMILES for 3-[4-[4-(2-chlorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is CC1(O)CC(n2ncc(-c3[nH]cc(-c4ccccc4Cl)c3-c3cnccn3)c2C(F)(F)F)C1.

What is the InChIKey of 3-[4-[4-(2-chlorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?

The InChIKey is AVPUVZNAKWMATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O/c1-22(33)8-13(9-22)32-21(23(25,26)27)16(11-31-32)20-19(18-12-28-6-7-29-18)15(10-30-20)14-4-2-3-5-17(14)24/h2-7,10-13,30,33H,8-9H2,1H3.

What are the key properties of 3-[4-[4-(2-chlorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?

3-[4-[4-(2-chlorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 473.89 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(2-chlorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 154636112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).