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

C18H22FN3O3 — CID 119249342

IUPAC3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C18H22FN3O3/c1-11-15(9-16(23)20-10-18(3,4)17(24)25)12(2)22(21-11)14-7-5-13(19)6-8-14/h5-8H,9-10H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyVSRAOPICMDWLIZ-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.40
Rot. Bonds6

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

3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 119249342) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid
PubChem CID119249342
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C18H22FN3O3/c1-11-15(9-16(23)20-10-18(3,4)17(24)25)12(2)22(21-11)14-7-5-13(19)6-8-14/h5-8H,9-10H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyVSRAOPICMDWLIZ-UHFFFAOYSA-N
XLogP2.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(ethylamino)-2-oxoethyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 86997975
N-[2-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]-2-methylpropanamide
CID 47044914
3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid
CID 119220770
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 119607523
3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249141
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120948428
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884101
N-cyclopentyl-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 46489384
N-[3-(aminomethyl)pentan-3-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride
CID 119570615
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 47048127
N-[[1-(dimethylamino)cyclopentyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55912090
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 86825769

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid (CID 119249342) is 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid is Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is VSRAOPICMDWLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-11-15(9-16(23)20-10-18(3,4)17(24)25)12(2)22(21-11)14-7-5-13(19)6-8-14/h5-8H,9-10H2,1-4H3,(H,20,23)(H,24,25).
What are the key properties of 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid?
3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 347.39 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).