2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid

C17H21N3O3 — CID 119233638

IUPAC2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCc1nn(C)c(C)c1C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H21N3O3/c1-11-15(12(2)20(3)19-11)16(21)18-10-14(17(22)23)9-13-7-5-4-6-8-13/h4-8,14H,9-10H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyUJIRPXNXKNAFAZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.71
Rot. Bonds6

About 2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid

2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid (PubChem CID 119233638) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
PubChem CID119233638
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCc1nn(C)c(C)c1C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H21N3O3/c1-11-15(12(2)20(3)19-11)16(21)18-10-14(17(22)23)9-13-7-5-4-6-8-13/h4-8,14H,9-10H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyUJIRPXNXKNAFAZ-UHFFFAOYSA-N
XLogP1.71
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(naphthalen-2-ylmethyl)-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119245426
2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
CID 119233623
(2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid
CID 124695907
2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 122107909
2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 119233443
5-chloro-N-[2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-3-phenylpropyl]-1,3-dimethylpyrazole-4-carboxamide
CID 47080414
2-benzyl-3-[(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)amino]propanoic acid
CID 119233863
N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114308682
2-benzyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 119234033
2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid
CID 120525121
2-benzyl-3-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120525159
2-benzyl-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 119233951

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid (CID 119233638) is 2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid is Cc1nn(C)c(C)c1C(=O)NCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid?
The InChIKey is UJIRPXNXKNAFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-15(12(2)20(3)19-11)16(21)18-10-14(17(22)23)9-13-7-5-4-6-8-13/h4-8,14H,9-10H2,1-3H3,(H,18,21)(H,22,23).
What are the key properties of 2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid?
2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119233638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).