3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid

C16H18FN3O3 — CID 120513079

IUPAC3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCCCn1cc(C(=O)NC(CC(=O)O)c2ccc(F)cc2)cn1
InChIInChI=1S/C16H18FN3O3/c1-2-7-20-10-12(9-18-20)16(23)19-14(8-15(21)22)11-3-5-13(17)6-4-11/h3-6,9-10,14H,2,7-8H2,1H3,(H,19,23)(H,21,22)
InChIKeyGRZDSJKVSOSKPG-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.38
Rot. Bonds7

About 3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid

3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid (PubChem CID 120513079) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid
PubChem CID120513079
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCCCn1cc(C(=O)NC(CC(=O)O)c2ccc(F)cc2)cn1
InChIInChI=1S/C16H18FN3O3/c1-2-7-20-10-12(9-18-20)16(23)19-14(8-15(21)22)11-3-5-13(17)6-4-11/h3-6,9-10,14H,2,7-8H2,1H3,(H,19,23)(H,21,22)
InChIKeyGRZDSJKVSOSKPG-UHFFFAOYSA-N
XLogP2.38
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.38
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
(3S)-3-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]propanoic acid
CID 97317543
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
1-benzyl-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 92538268
(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid
CID 717563
1-benzyl-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]pyrazole-4-carboxamide
CID 51646822
(3R)-3-(4-fluorophenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 97315397
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid
CID 103572263
3-[(4-fluorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3934367
(3S)-3-(4-fluorophenyl)-3-[(3-pyrazol-1-ylbenzoyl)amino]propanoic acid
CID 97192648
3-ethyl-3-[(1-propylpyrazole-4-carbonyl)amino]pentanoic acid
CID 120532589
methyl 3-[(1-methylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
CID 18098156

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid (CID 120513079) is 3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid is CCCn1cc(C(=O)NC(CC(=O)O)c2ccc(F)cc2)cn1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid?
The InChIKey is GRZDSJKVSOSKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-2-7-20-10-12(9-18-20)16(23)19-14(8-15(21)22)11-3-5-13(17)6-4-11/h3-6,9-10,14H,2,7-8H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid?
3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid has a molecular weight of 319.34 g/mol, XLogP of 2.38, 7 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-propylpyrazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 120513079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).