2-[[7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C29H23ClN4O4 — CID 59335681

IUPAC2-[[7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cc2nccc(-c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C29H23ClN4O4/c30-22-10-8-21(9-11-22)26-14-15-31-27-17-24(33-34(26)27)28(35)32-25(29(36)37)16-19-6-12-23(13-7-19)38-18-20-4-2-1-3-5-20/h1-15,17,25H,16,18H2,(H,32,35)(H,36,37)
InChIKeyYGKQFOUTOULEKA-UHFFFAOYSA-N
MW526.98 g/mol
LogP5.05
Rot. Bonds9

About 2-[[7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

2-[[7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 59335681) has the molecular formula C29H23ClN4O4 and a molecular weight of 526.98 g/mol. Its IUPAC name is 2-[[7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID59335681
Molecular FormulaC29H23ClN4O4
Molecular Weight526.98 g/mol
Exact Mass526.14
IUPAC Name2-[[7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cc2nccc(-c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C29H23ClN4O4/c30-22-10-8-21(9-11-22)26-14-15-31-27-17-24(33-34(26)27)28(35)32-25(29(36)37)16-19-6-12-23(13-7-19)38-18-20-4-2-1-3-5-20/h1-15,17,25H,16,18H2,(H,32,35)(H,36,37)
InChIKeyYGKQFOUTOULEKA-UHFFFAOYSA-N
XLogP5.05
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.98
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid with MolForge

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Related Compounds

Telotristat Etiprate
CID 25253377
Ethyl 2-{2-[2-(4-chlorophenyl)pyrazolo[1,5-A]pyrimidine-5-carbonyl]-4-ethylphenoxy}acetate
CID 17757015
US20230348426, Example 603
CID 169319204
Ethyl (2-{[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbonyl}-4-methylphenoxy)acetate
CID 17757013
Ethyl 2-{2-[2-(4-chlorophenyl)pyrazolo[1,5-A]pyrimidine-5-carbonyl]-4-fluorophenoxy}acetate
CID 17757014
4-[[7-(3,4-Dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 167400752
2-[[6-[(E)-2-(4-chlorophenyl)ethenyl]imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 11526871
2-[[7-(4-Chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoic acid
CID 59335627
2-[[7-(4-Chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
CID 59335653
3-(4-(benzyloxy)phenyl)-2-(7-(4-chlorophenyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamido)propanoic acid
CID 59335656
2-[[6-(4-Chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 59335661
2-[[7-(4-Chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 59335682

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 59335681) is 2-[[7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cc2nccc(-c3ccc(Cl)cc3)n2n1.
What is the InChIKey of 2-[[7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is YGKQFOUTOULEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O4/c30-22-10-8-21(9-11-22)26-14-15-31-27-17-24(33-34(26)27)28(35)32-25(29(36)37)16-19-6-12-23(13-7-19)38-18-20-4-2-1-3-5-20/h1-15,17,25H,16,18H2,(H,32,35)(H,36,37).
What are the key properties of 2-[[7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
2-[[7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 526.98 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 59335681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).