4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid

C17H21N3O3 — CID 119201149

IUPAC4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid
SMILESCn1cc(CCC(=O)NC(CCC(=O)O)c2ccccc2)cn1
InChIInChI=1S/C17H21N3O3/c1-20-12-13(11-18-20)7-9-16(21)19-15(8-10-17(22)23)14-5-3-2-4-6-14/h2-6,11-12,15H,7-10H2,1H3,(H,19,21)(H,22,23)
InChIKeyHWYZOJZRDYLHKX-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.08
Rot. Bonds8

About 4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid

4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid (PubChem CID 119201149) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid
PubChem CID119201149
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid
SMILESCn1cc(CCC(=O)NC(CCC(=O)O)c2ccccc2)cn1
InChIInChI=1S/C17H21N3O3/c1-20-12-13(11-18-20)7-9-16(21)19-15(8-10-17(22)23)14-5-3-2-4-6-14/h2-6,11-12,15H,7-10H2,1H3,(H,19,21)(H,22,23)
InChIKeyHWYZOJZRDYLHKX-UHFFFAOYSA-N
XLogP2.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-methylpyrazol-4-yl)-N-[(1S)-1-phenylbutyl]propanamide
CID 94580103
4-[3-(4-fluorophenyl)propanoylamino]-4-phenylbutanoic acid
CID 119201110
4-[3-(4-methoxyphenyl)propanoylamino]-4-phenylbutanoic acid
CID 119201187
4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid
CID 119200943
N-[bis(4-chlorophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 87026855
N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 74231388
N-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 47298388
4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 119201158
4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid
CID 119201407
5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
CID 119234671
(2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
CID 119194048
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid?
The IUPAC name of 4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid (CID 119201149) is 4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid is Cn1cc(CCC(=O)NC(CCC(=O)O)c2ccccc2)cn1.
What is the InChIKey of 4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid?
The InChIKey is HWYZOJZRDYLHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-20-12-13(11-18-20)7-9-16(21)19-15(8-10-17(22)23)14-5-3-2-4-6-14/h2-6,11-12,15H,7-10H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid?
4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 119201149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).