3-[[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]benzoic acid

C15H16ClN3O3 — CID 91644937

IUPAC3-[[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]benzoic acid
SMILESCc1nn(CC(=O)NCc2cccc(C(=O)O)c2)c(C)c1Cl
InChIInChI=1S/C15H16ClN3O3/c1-9-14(16)10(2)19(18-9)8-13(20)17-7-11-4-3-5-12(6-11)15(21)22/h3-6H,7-8H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyYNKBVSHXEXYOOA-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.17
Rot. Bonds5

About 3-[[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]benzoic acid

3-[[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 91644937) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 3-[[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]benzoic acid
PubChem CID91644937
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name3-[[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]benzoic acid
SMILESCc1nn(CC(=O)NCc2cccc(C(=O)O)c2)c(C)c1Cl
InChIInChI=1S/C15H16ClN3O3/c1-9-14(16)10(2)19(18-9)8-13(20)17-7-11-4-3-5-12(6-11)15(21)22/h3-6H,7-8H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyYNKBVSHXEXYOOA-UHFFFAOYSA-N
XLogP2.17
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(propanoylamino)methyl]benzoic acid
CID 20745849
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19525222
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 7348161
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 1091765
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19525315
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
CID 61162466
N-butan-2-yl-2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetamide
CID 19525213
2-(4-methyl-1-oxophthalazin-2-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 38295923
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-yl)-2-hydroxyethyl]acetamide
CID 110901681
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(morpholin-4-ylmethyl)phenyl]acetamide
CID 19525218

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]benzoic acid (CID 91644937) is 3-[[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]benzoic acid is Cc1nn(CC(=O)NCc2cccc(C(=O)O)c2)c(C)c1Cl.
What is the InChIKey of 3-[[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is YNKBVSHXEXYOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-9-14(16)10(2)19(18-9)8-13(20)17-7-11-4-3-5-12(6-11)15(21)22/h3-6H,7-8H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 3-[[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]benzoic acid?
3-[[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 321.76 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 91644937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).