2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid

C17H21N3O3 — CID 120519737

IUPAC2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid
SMILESCCc1c(C(=O)N(CC)CC(=O)O)cnn1Cc1ccccc1
InChIInChI=1S/C17H21N3O3/c1-3-15-14(17(23)19(4-2)12-16(21)22)10-18-20(15)11-13-8-6-5-7-9-13/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)
InChIKeyBZJSUBUKNTVREL-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.04
Rot. Bonds7

About 2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid

2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid (PubChem CID 120519737) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid
PubChem CID120519737
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid
SMILESCCc1c(C(=O)N(CC)CC(=O)O)cnn1Cc1ccccc1
InChIInChI=1S/C17H21N3O3/c1-3-15-14(17(23)19(4-2)12-16(21)22)10-18-20(15)11-13-8-6-5-7-9-13/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)
InChIKeyBZJSUBUKNTVREL-UHFFFAOYSA-N
XLogP2.04
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,1-dibenzyl-5-ethyl-N-methylpyrazole-4-carboxamide
CID 78874071
3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid
CID 119191117
1-benzyl-5-ethyl-N-prop-2-ynylpyrazole-4-carboxamide
CID 78873764
1-benzyl-5-ethyl-N-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 78872749
2-[(1-benzyl-5-methylpyrazole-4-carbonyl)-methylamino]acetic acid
CID 119171995
3-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]butanoic acid
CID 119347896
N-(3-amino-4-methylpentyl)-1-benzyl-5-ethyl-N-methylpyrazole-4-carboxamide;hydrochloride
CID 119659628
1-benzyl-N-[2-(3-chloroanilino)-2-oxoethyl]-5-ethyl-N-methylpyrazole-4-carboxamide
CID 78873289
(1-benzyl-5-ethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 78874147
(1-benzyl-5-ethylpyrazol-4-yl)-piperazin-1-ylmethanone
CID 119402258
1-benzyl-5-ethyl-N-(1-hydroxypropan-2-yl)pyrazole-4-carboxamide
CID 110890160
2-benzyl-3-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]propanoic acid
CID 120525129

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid?
The IUPAC name of 2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid (CID 120519737) is 2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid.
What is the SMILES notation for 2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid?
The canonical SMILES for 2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid is CCc1c(C(=O)N(CC)CC(=O)O)cnn1Cc1ccccc1.
What is the InChIKey of 2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid?
The InChIKey is BZJSUBUKNTVREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-15-14(17(23)19(4-2)12-16(21)22)10-18-20(15)11-13-8-6-5-7-9-13/h5-10H,3-4,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid?
2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid is sourced from PubChem (CID 120519737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).