2-(3-ethyl-1-methylpyrazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid

C17H21N3O4 — CID 103955761

IUPAC2-(3-ethyl-1-methylpyrazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCCc1nn(C)cc1C(C(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H21N3O4/c1-4-14-13(10-19(2)18-14)15(16(21)22)20(3)17(23)24-11-12-8-6-5-7-9-12/h5-10,15H,4,11H2,1-3H3,(H,21,22)
InChIKeyJYRZHXGWMIUGOB-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.38
Rot. Bonds6

About 2-(3-ethyl-1-methylpyrazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid

2-(3-ethyl-1-methylpyrazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid (PubChem CID 103955761) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-(3-ethyl-1-methylpyrazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(3-ethyl-1-methylpyrazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
PubChem CID103955761
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-(3-ethyl-1-methylpyrazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCCc1nn(C)cc1C(C(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H21N3O4/c1-4-14-13(10-19(2)18-14)15(16(21)22)20(3)17(23)24-11-12-8-6-5-7-9-12/h5-10,15H,4,11H2,1-3H3,(H,21,22)
InChIKeyJYRZHXGWMIUGOB-UHFFFAOYSA-N
XLogP2.38
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl(phenylmethoxycarbonyl)amino]-2-(2,3,4-trimethoxyphenyl)acetic acid
CID 113235741
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
3-ethyl-1-methyl-N-phenylmethoxypyrazole-4-carboxamide
CID 103893398
1-(3-ethyl-1-methylpyrazol-4-yl)-2-phenylethanamine
CID 102811949
benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
CID 67311271
2-(6-methoxy-3-pyridinyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 104985033
2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 104862946
2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664114
2-(2-chloroanilino)-2-(3-ethyl-1-methylpyrazol-4-yl)acetic acid
CID 115990145
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
(3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid
CID 96758684

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1-methylpyrazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-(3-ethyl-1-methylpyrazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid (CID 103955761) is 2-(3-ethyl-1-methylpyrazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-(3-ethyl-1-methylpyrazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-(3-ethyl-1-methylpyrazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid is CCc1nn(C)cc1C(C(=O)O)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of 2-(3-ethyl-1-methylpyrazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
The InChIKey is JYRZHXGWMIUGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-14-13(10-19(2)18-14)15(16(21)22)20(3)17(23)24-11-12-8-6-5-7-9-12/h5-10,15H,4,11H2,1-3H3,(H,21,22).
What are the key properties of 2-(3-ethyl-1-methylpyrazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid?
2-(3-ethyl-1-methylpyrazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid has a molecular weight of 331.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1-methylpyrazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 103955761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).