4-[[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]methyl]benzoic acid

C15H17N3O3 — CID 43171937

IUPAC4-[[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]methyl]benzoic acid
SMILESCc1n[nH]c(C)c1CC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17N3O3/c1-9-13(10(2)18-17-9)7-14(19)16-8-11-3-5-12(6-4-11)15(20)21/h3-6H,7-8H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyWEDKUQOKXOUCNT-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.58
Rot. Bonds5

About 4-[[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]methyl]benzoic acid

4-[[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 43171937) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]methyl]benzoic acid
PubChem CID43171937
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]methyl]benzoic acid
SMILESCc1n[nH]c(C)c1CC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17N3O3/c1-9-13(10(2)18-17-9)7-14(19)16-8-11-3-5-12(6-4-11)15(20)21/h3-6H,7-8H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyWEDKUQOKXOUCNT-UHFFFAOYSA-N
XLogP1.58
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid
CID 84613407
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-phenylacetamide
CID 110442349
N-[2-(4-chlorophenyl)ethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 20950837
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 74246771
N-[(2,5-dichlorophenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 23654750
methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]acetate
CID 43431213
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(1H-imidazol-2-ylmethyl)acetamide
CID 64532408
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]acetamide
CID 126831793
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(1H-pyrazol-5-yl)acetamide
CID 112528463
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-hydroxypropyl)acetamide
CID 43501139
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[2-[(2S)-oxan-2-yl]pyrimidin-5-yl]methyl]acetamide
CID 124950410
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)propanamide
CID 110731059

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]methyl]benzoic acid (CID 43171937) is 4-[[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]methyl]benzoic acid is Cc1n[nH]c(C)c1CC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is WEDKUQOKXOUCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-9-13(10(2)18-17-9)7-14(19)16-8-11-3-5-12(6-4-11)15(20)21/h3-6H,7-8H2,1-2H3,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 4-[[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]methyl]benzoic acid?
4-[[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 43171937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).