3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid

C17H21N3O3 — CID 119351332

IUPAC3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NCCC(=O)O
InChIInChI=1S/C17H21N3O3/c1-17(2,3)15-13(16(23)18-10-9-14(21)22)11-20(19-15)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyUAQDZRWOBPWVLP-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.37
Rot. Bonds5

About 3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid

3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid (PubChem CID 119351332) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
PubChem CID119351332
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NCCC(=O)O
InChIInChI=1S/C17H21N3O3/c1-17(2,3)15-13(16(23)18-10-9-14(21)22)11-20(19-15)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyUAQDZRWOBPWVLP-UHFFFAOYSA-N
XLogP2.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 71131088
N-[3-[2-(1,3-diphenylpyrazole-4-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylbenzamide
CID 34299490
2,6-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
CID 66693610
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide
CID 66687037
3-[methyl-(3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 119232920
N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 45285661
N-[2-(dimethylamino)ethyl]-1,3-diphenylpyrazole-4-carboxamide
CID 42282105
N-[2-[(4-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66686507
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 68989896
3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride
CID 119557851
N-(3-hydroxybutyl)-1,3-diphenylpyrazole-4-carboxamide
CID 111429323
5-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119234819

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid (CID 119351332) is 3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid is CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid?
The InChIKey is UAQDZRWOBPWVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(2,3)15-13(16(23)18-10-9-14(21)22)11-20(19-15)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,18,23)(H,21,22).
What are the key properties of 3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid?
3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119351332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).