2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid

C16H21N3O2 — CID 65059219

IUPAC2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)Cc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C16H21N3O2/c1-11-5-7-14(8-6-11)19(10-16(20)21)9-15-12(2)17-18(4)13(15)3/h5-8H,9-10H2,1-4H3,(H,20,21)
InChIKeyBPPGDCKQRGLRCI-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.44
Rot. Bonds5

About 2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid

2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid (PubChem CID 65059219) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid
PubChem CID65059219
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)Cc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C16H21N3O2/c1-11-5-7-14(8-6-11)19(10-16(20)21)9-15-12(2)17-18(4)13(15)3/h5-8H,9-10H2,1-4H3,(H,20,21)
InChIKeyBPPGDCKQRGLRCI-UHFFFAOYSA-N
XLogP2.44
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetic acid
CID 126459099
2-[N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylanilino]acetic acid
CID 60838216
2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid
CID 54925615
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
N-(4-methylphenyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]acetamide
CID 78989575
2-[2-(dimethylamino)ethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid
CID 103802828
2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid
CID 60884016
2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]propanoic acid
CID 64686967
2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid
CID 104800264
2-[prop-2-enyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid
CID 79263566
2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid
CID 60840253
2-[tert-butyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid
CID 79266236

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid?
The IUPAC name of 2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid (CID 65059219) is 2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid is Cc1ccc(N(CC(=O)O)Cc2c(C)nn(C)c2C)cc1.
What is the InChIKey of 2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid?
The InChIKey is BPPGDCKQRGLRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-5-7-14(8-6-11)19(10-16(20)21)9-15-12(2)17-18(4)13(15)3/h5-8H,9-10H2,1-4H3,(H,20,21).
What are the key properties of 2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid?
2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid has a molecular weight of 287.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]anilino]acetic acid is sourced from PubChem (CID 65059219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).