3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid

C16H18FN3O3 — CID 119169568

IUPAC3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
SMILESCC(C)n1ccc(C(=O)NC(CC(=O)O)c2ccc(F)cc2)n1
InChIInChI=1S/C16H18FN3O3/c1-10(2)20-8-7-13(19-20)16(23)18-14(9-15(21)22)11-3-5-12(17)6-4-11/h3-8,10,14H,9H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyIISGLOUJDAQGGO-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.55
Rot. Bonds6

About 3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid

3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid (PubChem CID 119169568) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
PubChem CID119169568
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
SMILESCC(C)n1ccc(C(=O)NC(CC(=O)O)c2ccc(F)cc2)n1
InChIInChI=1S/C16H18FN3O3/c1-10(2)20-8-7-13(19-20)16(23)18-14(9-15(21)22)11-3-5-12(17)6-4-11/h3-8,10,14H,9H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyIISGLOUJDAQGGO-UHFFFAOYSA-N
XLogP2.55
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
(3R)-3-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 97315397
3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 119169751
(2R)-2-phenyl-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid
CID 119367836
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
2-[3-(1-phenylpropylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19504138
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
3-[(4-fluorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3934367
3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid
CID 72844694
N-[(2S,3S)-1-amino-1-oxo-3-phenylbutan-2-yl]-1-propan-2-ylpyrazole-3-carboxamide
CID 125143866
3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 3806957
3-[methyl-(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 119232438

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid (CID 119169568) is 3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid is CC(C)n1ccc(C(=O)NC(CC(=O)O)c2ccc(F)cc2)n1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid?
The InChIKey is IISGLOUJDAQGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-10(2)20-8-7-13(19-20)16(23)18-14(9-15(21)22)11-3-5-12(17)6-4-11/h3-8,10,14H,9H2,1-2H3,(H,18,23)(H,21,22).
What are the key properties of 3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid?
3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid has a molecular weight of 319.34 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119169568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).