3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(triazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid

C23H21N5O3 — CID 46181961

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(triazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C23H21N5O3/c1-15-14-17(23(24)31)4-9-20(15)28-19(8-11-22(29)30)7-10-21(28)16-2-5-18(6-3-16)27-13-12-25-26-27/h2-7,9-10,12-14H,8,11H2,1H3,(H2,24,31)(H,29,30)
InChIKeyOSYJWQPALKULNB-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.15
Rot. Bonds7

About 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(triazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid

3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(triazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 46181961) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(triazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(triazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID46181961
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(triazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C23H21N5O3/c1-15-14-17(23(24)31)4-9-20(15)28-19(8-11-22(29)30)7-10-21(28)16-2-5-18(6-3-16)27-13-12-25-26-27/h2-7,9-10,12-14H,8,11H2,1H3,(H2,24,31)(H,29,30)
InChIKeyOSYJWQPALKULNB-UHFFFAOYSA-N
XLogP3.15
TPSA116.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(triazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(triazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (CID 46181961) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(triazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(triazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(triazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnn2)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(triazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is OSYJWQPALKULNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-15-14-17(23(24)31)4-9-20(15)28-19(8-11-22(29)30)7-10-21(28)16-2-5-18(6-3-16)27-13-12-25-26-27/h2-7,9-10,12-14H,8,11H2,1H3,(H2,24,31)(H,29,30).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(triazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(triazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 415.45 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(triazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46181961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).