1-[4-[4-[4-[1-(2-methoxyphenyl)ethoxycarbonylamino]-1,3-dimethylpyrazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C31H31N3O5 — CID 90427910

About 1-[4-[4-[4-[1-(2-methoxyphenyl)ethoxycarbonylamino]-1,3-dimethylpyrazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[1-(2-methoxyphenyl)ethoxycarbonylamino]-1,3-dimethylpyrazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90427910) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 1-[4-[4-[4-[1-(2-methoxyphenyl)ethoxycarbonylamino]-1,3-dimethylpyrazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[1-(2-methoxyphenyl)ethoxycarbonylamino]-1,3-dimethylpyrazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 90427910
• Molecular Formula: C31H31N3O5
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.23
• IUPAC Name: 1-[4-[4-[4-[1-(2-methoxyphenyl)ethoxycarbonylamino]-1,3-dimethylpyrazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: COc1ccccc1C(C)OC(=O)Nc1c(C)nn(C)c1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
• InChI: InChI=1S/C31H31N3O5/c1-19-27(32-30(37)39-20(2)25-7-5-6-8-26(25)38-4)28(34(3)33-19)23-11-9-21(10-12-23)22-13-15-24(16-14-22)31(17-18-31)29(35)36/h5-16,20H,17-18H2,1-4H3,(H,32,37)(H,35,36)
• InChIKey: RXOGBEKURFDNNE-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[1-(2-methoxyphenyl)ethoxycarbonylamino]-1,3-dimethylpyrazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[4-[1-(2-methoxyphenyl)ethoxycarbonylamino]-1,3-dimethylpyrazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 90427910) is 1-[4-[4-[4-[1-(2-methoxyphenyl)ethoxycarbonylamino]-1,3-dimethylpyrazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[4-[1-(2-methoxyphenyl)ethoxycarbonylamino]-1,3-dimethylpyrazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-[1-(2-methoxyphenyl)ethoxycarbonylamino]-1,3-dimethylpyrazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is COc1ccccc1C(C)OC(=O)Nc1c(C)nn(C)c1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1.

What is the InChIKey of 1-[4-[4-[4-[1-(2-methoxyphenyl)ethoxycarbonylamino]-1,3-dimethylpyrazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is RXOGBEKURFDNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-19-27(32-30(37)39-20(2)25-7-5-6-8-26(25)38-4)28(34(3)33-19)23-11-9-21(10-12-23)22-13-15-24(16-14-22)31(17-18-31)29(35)36/h5-16,20H,17-18H2,1-4H3,(H,32,37)(H,35,36).

What are the key properties of 1-[4-[4-[4-[1-(2-methoxyphenyl)ethoxycarbonylamino]-1,3-dimethylpyrazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[4-[1-(2-methoxyphenyl)ethoxycarbonylamino]-1,3-dimethylpyrazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 525.61 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[1-(2-methoxyphenyl)ethoxycarbonylamino]-1,3-dimethylpyrazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90427910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).