7-[(4-pyrazol-1-ylphenyl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]heptanoic acid

C25H30N4O4S — CID 174403147

IUPAC7-[(4-pyrazol-1-ylphenyl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]heptanoic acid
SMILESC=CC(c1cccnc1)S(=O)(=O)N(CCCCCCC(=O)O)Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C25H30N4O4S/c1-2-24(22-9-7-15-26-19-22)34(32,33)28(17-6-4-3-5-10-25(30)31)20-21-11-13-23(14-12-21)29-18-8-16-27-29/h2,7-9,11-16,18-19,24H,1,3-6,10,17,20H2,(H,30,31)
InChIKeyKECBFALHZQXKPJ-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.36
Rot. Bonds14

About 7-[(4-pyrazol-1-ylphenyl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]heptanoic acid

7-[(4-pyrazol-1-ylphenyl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]heptanoic acid (PubChem CID 174403147) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 7-[(4-pyrazol-1-ylphenyl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(4-pyrazol-1-ylphenyl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]heptanoic acid
PubChem CID174403147
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name7-[(4-pyrazol-1-ylphenyl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]heptanoic acid
SMILESC=CC(c1cccnc1)S(=O)(=O)N(CCCCCCC(=O)O)Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C25H30N4O4S/c1-2-24(22-9-7-15-26-19-22)34(32,33)28(17-6-4-3-5-10-25(30)31)20-21-11-13-23(14-12-21)29-18-8-16-27-29/h2,7-9,11-16,18-19,24H,1,3-6,10,17,20H2,(H,30,31)
InChIKeyKECBFALHZQXKPJ-UHFFFAOYSA-N
XLogP4.36
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-pyrazol-1-ylphenyl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]heptanoic acid?
The IUPAC name of 7-[(4-pyrazol-1-ylphenyl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]heptanoic acid (CID 174403147) is 7-[(4-pyrazol-1-ylphenyl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(4-pyrazol-1-ylphenyl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]heptanoic acid?
The canonical SMILES for 7-[(4-pyrazol-1-ylphenyl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]heptanoic acid is C=CC(c1cccnc1)S(=O)(=O)N(CCCCCCC(=O)O)Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 7-[(4-pyrazol-1-ylphenyl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]heptanoic acid?
The InChIKey is KECBFALHZQXKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-2-24(22-9-7-15-26-19-22)34(32,33)28(17-6-4-3-5-10-25(30)31)20-21-11-13-23(14-12-21)29-18-8-16-27-29/h2,7-9,11-16,18-19,24H,1,3-6,10,17,20H2,(H,30,31).
What are the key properties of 7-[(4-pyrazol-1-ylphenyl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]heptanoic acid?
7-[(4-pyrazol-1-ylphenyl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]heptanoic acid has a molecular weight of 482.61 g/mol, XLogP of 4.36, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-pyrazol-1-ylphenyl)methyl-(1-pyridin-3-ylprop-2-enylsulfonyl)amino]heptanoic acid is sourced from PubChem (CID 174403147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).