4-[3-[3-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]propoxy]-2-methoxycarbonylbenzoic acid

C31H33ClN4O7 — CID 134413937

About 4-[3-[3-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]propoxy]-2-methoxycarbonylbenzoic acid

4-[3-[3-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]propoxy]-2-methoxycarbonylbenzoic acid (PubChem CID 134413937) has the molecular formula C31H33ClN4O7 and a molecular weight of 609.08 g/mol. Its IUPAC name is 4-[3-[3-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]propoxy]-2-methoxycarbonylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[3-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]propoxy]-2-methoxycarbonylbenzoic acid
• PubChem CID: 134413937
• Molecular Formula: C31H33ClN4O7
• Molecular Weight: 609.08 g/mol
• Exact Mass: 608.20
• IUPAC Name: 4-[3-[3-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]propoxy]-2-methoxycarbonylbenzoic acid
• SMILES: COC(=O)c1cc(OCCCn2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)n2)ccc1C(=O)O
• InChI: InChI=1S/C31H33ClN4O7/c1-30(2)28(31(3,4)29(30)43-20-8-7-18(17-33)23(32)16-20)34-25(37)24-11-13-36(35-24)12-6-14-42-19-9-10-21(26(38)39)22(15-19)27(40)41-5/h7-11,13,15-16,28-29H,6,12,14H2,1-5H3,(H,34,37)(H,38,39)
• InChIKey: HRSSDUPKAHNISC-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 152.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.08
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]propoxy]-2-methoxycarbonylbenzoic acid?

The IUPAC name of 4-[3-[3-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]propoxy]-2-methoxycarbonylbenzoic acid (CID 134413937) is 4-[3-[3-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]propoxy]-2-methoxycarbonylbenzoic acid.

What is the SMILES notation for 4-[3-[3-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]propoxy]-2-methoxycarbonylbenzoic acid?

The canonical SMILES for 4-[3-[3-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]propoxy]-2-methoxycarbonylbenzoic acid is COC(=O)c1cc(OCCCn2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)n2)ccc1C(=O)O.

What is the InChIKey of 4-[3-[3-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]propoxy]-2-methoxycarbonylbenzoic acid?

The InChIKey is HRSSDUPKAHNISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O7/c1-30(2)28(31(3,4)29(30)43-20-8-7-18(17-33)23(32)16-20)34-25(37)24-11-13-36(35-24)12-6-14-42-19-9-10-21(26(38)39)22(15-19)27(40)41-5/h7-11,13,15-16,28-29H,6,12,14H2,1-5H3,(H,34,37)(H,38,39).

What are the key properties of 4-[3-[3-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]propoxy]-2-methoxycarbonylbenzoic acid?

4-[3-[3-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]propoxy]-2-methoxycarbonylbenzoic acid has a molecular weight of 609.08 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]propoxy]-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 134413937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).