3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid

C17H21N3O3 — CID 119191117

IUPAC3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cnn(Cc2ccccc2)c1C
InChIInChI=1S/C17H21N3O3/c1-3-19(10-9-16(21)22)17(23)15-11-18-20(13(15)2)12-14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3,(H,21,22)
InChIKeyQCMZMSUGYKRPRP-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.18
Rot. Bonds7

About 3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid

3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid (PubChem CID 119191117) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid
PubChem CID119191117
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cnn(Cc2ccccc2)c1C
InChIInChI=1S/C17H21N3O3/c1-3-19(10-9-16(21)22)17(23)15-11-18-20(13(15)2)12-14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3,(H,21,22)
InChIKeyQCMZMSUGYKRPRP-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 119191202
2-[(1-benzyl-5-methylpyrazole-4-carbonyl)-methylamino]acetic acid
CID 119171995
2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid
CID 120519737
N-(1-aminopropan-2-yl)-1-benzyl-N,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119584582
1-benzyl-N-[2-(ethylamino)ethyl]-5-methylpyrazole-4-carboxamide
CID 119508720
N-(2-amino-2-ethylbutyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119643220
3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
CID 120516454
N-(2-amino-2-methylpropyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119629878
N-(2-amino-2-ethylbutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119643219
1-benzyl-N-[2-[ethyl(methyl)amino]phenyl]-5-methylpyrazole-4-carboxamide
CID 86934393
1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide
CID 22267704
1-benzyl-N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methylpyrazole-4-carboxamide
CID 86848638

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid (CID 119191117) is 3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1cnn(Cc2ccccc2)c1C.
What is the InChIKey of 3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid?
The InChIKey is QCMZMSUGYKRPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-19(10-9-16(21)22)17(23)15-11-18-20(13(15)2)12-14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3,(H,21,22).
What are the key properties of 3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid?
3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid is sourced from PubChem (CID 119191117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).