1-[6-[3-chloro-2-[[4-[1-(cyclopropanecarbonyl)azetidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C30H24ClF3N4O4 — CID 59452067

About 1-[6-[3-chloro-2-[[4-[1-(cyclopropanecarbonyl)azetidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[3-chloro-2-[[4-[1-(cyclopropanecarbonyl)azetidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 59452067) has the molecular formula C30H24ClF3N4O4 and a molecular weight of 596.99 g/mol. Its IUPAC name is 1-[6-[3-chloro-2-[[4-[1-(cyclopropanecarbonyl)azetidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[3-chloro-2-[[4-[1-(cyclopropanecarbonyl)azetidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 59452067
• Molecular Formula: C30H24ClF3N4O4
• Molecular Weight: 596.99 g/mol
• Exact Mass: 596.14
• IUPAC Name: 1-[6-[3-chloro-2-[[4-[1-(cyclopropanecarbonyl)azetidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(-c2cccc(-c3cccc(Cl)c3OCc3ccc(C4CN(C(=O)C5CC5)C4)cc3)n2)c1C(F)(F)F
• InChI: InChI=1S/C30H24ClF3N4O4/c31-23-4-1-3-21(24-5-2-6-25(36-24)38-27(30(32,33)34)22(13-35-38)29(40)41)26(23)42-16-17-7-9-18(10-8-17)20-14-37(15-20)28(39)19-11-12-19/h1-10,13,19-20H,11-12,14-16H2,(H,40,41)
• InChIKey: ZTSRGWFBLLHOKZ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.99
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-chloro-2-[[4-[1-(cyclopropanecarbonyl)azetidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[3-chloro-2-[[4-[1-(cyclopropanecarbonyl)azetidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 59452067) is 1-[6-[3-chloro-2-[[4-[1-(cyclopropanecarbonyl)azetidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[3-chloro-2-[[4-[1-(cyclopropanecarbonyl)azetidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[3-chloro-2-[[4-[1-(cyclopropanecarbonyl)azetidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3cccc(Cl)c3OCc3ccc(C4CN(C(=O)C5CC5)C4)cc3)n2)c1C(F)(F)F.

What is the InChIKey of 1-[6-[3-chloro-2-[[4-[1-(cyclopropanecarbonyl)azetidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is ZTSRGWFBLLHOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF3N4O4/c31-23-4-1-3-21(24-5-2-6-25(36-24)38-27(30(32,33)34)22(13-35-38)29(40)41)26(23)42-16-17-7-9-18(10-8-17)20-14-37(15-20)28(39)19-11-12-19/h1-10,13,19-20H,11-12,14-16H2,(H,40,41).

What are the key properties of 1-[6-[3-chloro-2-[[4-[1-(cyclopropanecarbonyl)azetidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[3-chloro-2-[[4-[1-(cyclopropanecarbonyl)azetidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 596.99 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-chloro-2-[[4-[1-(cyclopropanecarbonyl)azetidin-3-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 59452067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).