3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride

C31H35ClN4O5 — CID 69232817

About 3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride

3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride (PubChem CID 69232817) has the molecular formula C31H35ClN4O5 and a molecular weight of 579.10 g/mol. Its IUPAC name is 3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride
• PubChem CID: 69232817
• Molecular Formula: C31H35ClN4O5
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.23
• IUPAC Name: 3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride
• SMILES: Cc1cc(-c2ccc(-c3cccnc3)cc2)nn1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1.Cl
• InChI: InChI=1S/C31H34N4O5.ClH/c1-21(2)40-31(38)33-20-27-18-28(12-10-24(27)11-13-30(36)37)39-16-15-35-22(3)17-29(34-35)25-8-6-23(7-9-25)26-5-4-14-32-19-26;/h4-10,12,14,17-19,21H,11,13,15-16,20H2,1-3H3,(H,33,38)(H,36,37);1H
• InChIKey: JWGQXSZHXUHXBD-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride?

The IUPAC name of 3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride (CID 69232817) is 3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride?

The canonical SMILES for 3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride is Cc1cc(-c2ccc(-c3cccnc3)cc2)nn1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1.Cl.

What is the InChIKey of 3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride?

The InChIKey is JWGQXSZHXUHXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5.ClH/c1-21(2)40-31(38)33-20-27-18-28(12-10-24(27)11-13-30(36)37)39-16-15-35-22(3)17-29(34-35)25-8-6-23(7-9-25)26-5-4-14-32-19-26;/h4-10,12,14,17-19,21H,11,13,15-16,20H2,1-3H3,(H,33,38)(H,36,37);1H.

What are the key properties of 3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride?

3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride has a molecular weight of 579.10 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 69232817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).