2-[3-[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]pyrazol-1-yl]acetic acid

C16H17ClN4O4 — CID 119230485

IUPAC2-[3-[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]pyrazol-1-yl]acetic acid
SMILESCC(=O)NC(CC(=O)Nc1ccn(CC(=O)O)n1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN4O4/c1-10(22)18-13(11-2-4-12(17)5-3-11)8-15(23)19-14-6-7-21(20-14)9-16(24)25/h2-7,13H,8-9H2,1H3,(H,18,22)(H,24,25)(H,19,20,23)
InChIKeyLLOQBZJVHMVZCB-UHFFFAOYSA-N
MW364.79 g/mol
LogP1.83
Rot. Bonds7

About 2-[3-[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]pyrazol-1-yl]acetic acid

2-[3-[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 119230485) has the molecular formula C16H17ClN4O4 and a molecular weight of 364.79 g/mol. Its IUPAC name is 2-[3-[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]pyrazol-1-yl]acetic acid
PubChem CID119230485
Molecular FormulaC16H17ClN4O4
Molecular Weight364.79 g/mol
Exact Mass364.09
IUPAC Name2-[3-[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]pyrazol-1-yl]acetic acid
SMILESCC(=O)NC(CC(=O)Nc1ccn(CC(=O)O)n1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN4O4/c1-10(22)18-13(11-2-4-12(17)5-3-11)8-15(23)19-14-6-7-21(20-14)9-16(24)25/h2-7,13H,8-9H2,1H3,(H,18,22)(H,24,25)(H,19,20,23)
InChIKeyLLOQBZJVHMVZCB-UHFFFAOYSA-N
XLogP1.83
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[3-(4-methylphenyl)pentanoylamino]pyrazol-1-yl]acetic acid
CID 119231284
3-acetamido-3-(4-chlorophenyl)-N-(4-methylphenyl)propanamide
CID 51194875
(3R)-3-acetamido-3-(4-chlorophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)propanamide
CID 95325065
3-acetamido-N-(5-chloro-2-methylphenyl)-3-(4-chlorophenyl)propanamide
CID 51195326
3-acetamido-3-(4-chlorophenyl)-N-(3,5-difluorophenyl)propanamide
CID 51271181
(3S)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 8751486
2-[3-(butanoylamino)pyrazol-1-yl]acetic acid
CID 119230770
3-acetamido-3-(4-chlorophenyl)-N-(4-methoxyphenyl)propanamide
CID 46689011
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
3-acetamido-3-(4-chlorophenyl)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanamide
CID 55493282
3-acetamido-N-(1-amino-1-oxopropan-2-yl)-3-(4-chlorophenyl)propanamide
CID 134045689
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]pyrazol-1-yl]acetic acid (CID 119230485) is 2-[3-[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]pyrazol-1-yl]acetic acid is CC(=O)NC(CC(=O)Nc1ccn(CC(=O)O)n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is LLOQBZJVHMVZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4/c1-10(22)18-13(11-2-4-12(17)5-3-11)8-15(23)19-14-6-7-21(20-14)9-16(24)25/h2-7,13H,8-9H2,1H3,(H,18,22)(H,24,25)(H,19,20,23).
What are the key properties of 2-[3-[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 364.79 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119230485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).