2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid

C16H19N3O3 — CID 120528001

IUPAC2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCn1ncc(C(=O)NCC(C)(C)C(=O)O)c1-c1ccccc1
InChIInChI=1S/C16H19N3O3/c1-16(2,15(21)22)10-17-14(20)12-9-18-19(3)13(12)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyQAAPQYRXSMTWFJ-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.93
Rot. Bonds5

About 2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid

2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid (PubChem CID 120528001) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid
PubChem CID120528001
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCn1ncc(C(=O)NCC(C)(C)C(=O)O)c1-c1ccccc1
InChIInChI=1S/C16H19N3O3/c1-16(2,15(21)22)10-17-14(20)12-9-18-19(3)13(12)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyQAAPQYRXSMTWFJ-UHFFFAOYSA-N
XLogP1.93
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]methyl]pentanoic acid
CID 120528638
3-[methyl-(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 120525069
N-[4-(diethylamino)phenyl]-1-methyl-5-phenylpyrazole-4-carboxamide
CID 155551859
N-(3-hydroxy-2-pyridinyl)-1-methyl-5-phenylpyrazole-4-carboxamide
CID 86787813
2,2-dimethyl-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 81369355
3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120701310
2,2-dimethyl-3-[(5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoic acid
CID 119249566
4-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120524602
N-(cyclopentylmethylsulfonyl)-1-methyl-5-phenylpyrazole-4-carboxamide
CID 84598693
2-(1-methyl-5-phenylpyrazol-4-yl)acetic acid
CID 105469697
2,2-dimethyl-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]propanoic acid
CID 119249512
N,1-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-5-phenylpyrazole-4-carboxamide
CID 97334506

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid (CID 120528001) is 2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid is Cn1ncc(C(=O)NCC(C)(C)C(=O)O)c1-c1ccccc1.
What is the InChIKey of 2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid?
The InChIKey is QAAPQYRXSMTWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-16(2,15(21)22)10-17-14(20)12-9-18-19(3)13(12)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid?
2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid has a molecular weight of 301.35 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 120528001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).