2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid

C14H17N3O2 — CID 62128174

IUPAC2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid
SMILESCCn1cc(CN(CC(=O)O)c2ccccc2)cn1
InChIInChI=1S/C14H17N3O2/c1-2-17-10-12(8-15-17)9-16(11-14(18)19)13-6-4-3-5-7-13/h3-8,10H,2,9,11H2,1H3,(H,18,19)
InChIKeyKNUMULUDEGEXRR-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.99
Rot. Bonds6

About 2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid

2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid (PubChem CID 62128174) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid
PubChem CID62128174
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid
SMILESCCn1cc(CN(CC(=O)O)c2ccccc2)cn1
InChIInChI=1S/C14H17N3O2/c1-2-17-10-12(8-15-17)9-16(11-14(18)19)13-6-4-3-5-7-13/h3-8,10H,2,9,11H2,1H3,(H,18,19)
InChIKeyKNUMULUDEGEXRR-UHFFFAOYSA-N
XLogP1.99
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]-N'-hydroxypropanimidamide
CID 76936298
2-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]acetic acid
CID 62125880
2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276968
2-[N-[(4-hydroxy-3,5-dimethylphenyl)methyl]anilino]acetic acid
CID 65059194
3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid
CID 68508814
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid
CID 62126061
3-[tert-butyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid
CID 62125700
2-[[ethyl-[(1-ethylpyrazol-4-yl)methyl]carbamoyl]amino]acetic acid
CID 121496520
N'-benzyl-N'-[(1-ethylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 62127057
2-[(1-ethylpyrazol-4-yl)methyl-methylamino]-N-(2-fluorophenyl)acetamide
CID 22194251
2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide
CID 19619348
3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid
CID 55041385

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid?
The IUPAC name of 2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid (CID 62128174) is 2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid is CCn1cc(CN(CC(=O)O)c2ccccc2)cn1.
What is the InChIKey of 2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid?
The InChIKey is KNUMULUDEGEXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-17-10-12(8-15-17)9-16(11-14(18)19)13-6-4-3-5-7-13/h3-8,10H,2,9,11H2,1H3,(H,18,19).
What are the key properties of 2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid?
2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid has a molecular weight of 259.31 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid is sourced from PubChem (CID 62128174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).