2-[(4-methylphenyl)methyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]acetic acid

C24H23N3O2S — CID 6625311

IUPAC2-[(4-methylphenyl)methyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)Cc2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C24H23N3O2S/c1-18-9-11-19(12-10-18)14-26(17-23(28)29)15-20-16-27(21-6-3-2-4-7-21)25-24(20)22-8-5-13-30-22/h2-13,16H,14-15,17H2,1H3,(H,28,29)
InChIKeyVTFISGWKIVSEPR-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.00
Rot. Bonds8

About 2-[(4-methylphenyl)methyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]acetic acid

2-[(4-methylphenyl)methyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]acetic acid (PubChem CID 6625311) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]acetic acid
PubChem CID6625311
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name2-[(4-methylphenyl)methyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)Cc2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C24H23N3O2S/c1-18-9-11-19(12-10-18)14-26(17-23(28)29)15-20-16-27(21-6-3-2-4-7-21)25-24(20)22-8-5-13-30-22/h2-13,16H,14-15,17H2,1H3,(H,28,29)
InChIKeyVTFISGWKIVSEPR-UHFFFAOYSA-N
XLogP5.00
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[(4-methylphenyl)methyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]acetic acid (CID 6625311) is 2-[(4-methylphenyl)methyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(4-methylphenyl)methyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]acetic acid is Cc1ccc(CN(CC(=O)O)Cc2cn(-c3ccccc3)nc2-c2cccs2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]acetic acid?
The InChIKey is VTFISGWKIVSEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-18-9-11-19(12-10-18)14-26(17-23(28)29)15-20-16-27(21-6-3-2-4-7-21)25-24(20)22-8-5-13-30-22/h2-13,16H,14-15,17H2,1H3,(H,28,29).
What are the key properties of 2-[(4-methylphenyl)methyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]acetic acid?
2-[(4-methylphenyl)methyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]acetic acid has a molecular weight of 417.53 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]acetic acid is sourced from PubChem (CID 6625311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).