3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid

C17H20FN3O3 — CID 119249379

IUPAC3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1cc(C)n(-c2ccc(C(=O)NCC(C)(C)C(=O)O)cc2F)n1
InChIInChI=1S/C17H20FN3O3/c1-10-7-11(2)21(20-10)14-6-5-12(8-13(14)18)15(22)19-9-17(3,4)16(23)24/h5-8H,9H2,1-4H3,(H,19,22)(H,23,24)
InChIKeyRVKZCQQCEBBXAV-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.47
Rot. Bonds5

About 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid

3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 119249379) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid
PubChem CID119249379
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1cc(C)n(-c2ccc(C(=O)NCC(C)(C)C(=O)O)cc2F)n1
InChIInChI=1S/C17H20FN3O3/c1-10-7-11(2)21(20-10)14-6-5-12(8-13(14)18)15(22)19-9-17(3,4)16(23)24/h5-8H,9H2,1-4H3,(H,19,22)(H,23,24)
InChIKeyRVKZCQQCEBBXAV-UHFFFAOYSA-N
XLogP2.47
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-amino-2-methylpropyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide
CID 119630697
N-(3-aminobutyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide
CID 119499692
4-(3,5-dimethylpyrazol-1-yl)-N-[[3-(ethylcarbamoyl)phenyl]methyl]-3-fluorobenzamide
CID 99122333
3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid
CID 119191017
2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
CID 119188115
N-(1-amino-2,4-dimethylpentan-2-yl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide;hydrochloride
CID 119600348
2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]acetic acid
CID 119213295
4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[(3R)-1-hydroxy-4-methylpentan-3-yl]benzamide
CID 96540104
2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid
CID 81369137
N-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 55949657
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide;hydrochloride
CID 119459600
methyl 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]pyridine-4-carboxylate
CID 99134469

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid (CID 119249379) is 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid is Cc1cc(C)n(-c2ccc(C(=O)NCC(C)(C)C(=O)O)cc2F)n1.
What is the InChIKey of 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is RVKZCQQCEBBXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-10-7-11(2)21(20-10)14-6-5-12(8-13(14)18)15(22)19-9-17(3,4)16(23)24/h5-8H,9H2,1-4H3,(H,19,22)(H,23,24).
What are the key properties of 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid?
3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 333.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).