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

IUPAC3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride
SMILESCc1cc(-c2ccc(-c3cccnc3)cc2)nn1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1.Cl
InChIInChI=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
InChIKeyJWGQXSZHXUHXBD-UHFFFAOYSA-N
MW579.10 g/mol
LogP6.07
Rot. Bonds12

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 Name3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride
PubChem CID69232817
Molecular FormulaC31H35ClN4O5
Molecular Weight579.10 g/mol
Exact Mass578.23
IUPAC Name3-[4-[2-[5-methyl-3-(4-pyridin-3-ylphenyl)pyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid;hydrochloride
SMILESCc1cc(-c2ccc(-c3cccnc3)cc2)nn1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1.Cl
InChIInChI=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
InChIKeyJWGQXSZHXUHXBD-UHFFFAOYSA-N
XLogP6.07
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.10
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).