2-[1-[(4-benzamido-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C22H23N3O3 — CID 58071773

IUPAC2-[1-[(4-benzamido-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1cc(Cn2nc(C)c(CC(=O)O)c2C)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C22H23N3O3/c1-14-11-17(13-25-16(3)19(12-21(26)27)15(2)24-25)9-10-20(14)23-22(28)18-7-5-4-6-8-18/h4-11H,12-13H2,1-3H3,(H,23,28)(H,26,27)
InChIKeyOHURYIPGPQHRPP-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.74
Rot. Bonds6

About 2-[1-[(4-benzamido-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[(4-benzamido-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 58071773) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[1-[(4-benzamido-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-benzamido-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID58071773
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-[1-[(4-benzamido-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1cc(Cn2nc(C)c(CC(=O)O)c2C)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C22H23N3O3/c1-14-11-17(13-25-16(3)19(12-21(26)27)15(2)24-25)9-10-20(14)23-22(28)18-7-5-4-6-8-18/h4-11H,12-13H2,1-3H3,(H,23,28)(H,26,27)
InChIKeyOHURYIPGPQHRPP-UHFFFAOYSA-N
XLogP3.74
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-benzamido-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(4-benzamido-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 58071773) is 2-[1-[(4-benzamido-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-benzamido-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-benzamido-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1cc(Cn2nc(C)c(CC(=O)O)c2C)ccc1NC(=O)c1ccccc1.
What is the InChIKey of 2-[1-[(4-benzamido-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is OHURYIPGPQHRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14-11-17(13-25-16(3)19(12-21(26)27)15(2)24-25)9-10-20(14)23-22(28)18-7-5-4-6-8-18/h4-11H,12-13H2,1-3H3,(H,23,28)(H,26,27).
What are the key properties of 2-[1-[(4-benzamido-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[(4-benzamido-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 377.44 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-benzamido-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).