3-methyl-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]pentanoic acid

C18H23N3O3 — CID 119212150

IUPAC3-methyl-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)CCc1cnn(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H23N3O3/c1-3-13(2)17(18(23)24)20-16(22)10-9-14-11-19-21(12-14)15-7-5-4-6-8-15/h4-8,11-13,17H,3,9-10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyIOGVTFWYYMGJLJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.42
Rot. Bonds8

About 3-methyl-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]pentanoic acid

3-methyl-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]pentanoic acid (PubChem CID 119212150) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-methyl-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]pentanoic acid
PubChem CID119212150
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-methyl-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)CCc1cnn(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H23N3O3/c1-3-13(2)17(18(23)24)20-16(22)10-9-14-11-19-21(12-14)15-7-5-4-6-8-15/h4-8,11-13,17H,3,9-10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyIOGVTFWYYMGJLJ-UHFFFAOYSA-N
XLogP2.42
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
CID 119194048
N-[(2S)-1-aminopropan-2-yl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
CID 120507987
(2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid
CID 120615364
N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 55656277
N-(2-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
CID 26466144
(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 120510466
propan-2-yl 3-(2-chlorophenyl)-3-[3-(1-phenylpyrazol-4-yl)propanoylamino]propanoate
CID 18287238
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
CID 122065245
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 18143612
(2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid
CID 119193793
N-(3,5-dimethoxyphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
CID 26465987
N-[2-(4-methylphenoxy)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 38449360

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]pentanoic acid?
The IUPAC name of 3-methyl-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]pentanoic acid (CID 119212150) is 3-methyl-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]pentanoic acid is CCC(C)C(NC(=O)CCc1cnn(-c2ccccc2)c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]pentanoic acid?
The InChIKey is IOGVTFWYYMGJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-13(2)17(18(23)24)20-16(22)10-9-14-11-19-21(12-14)15-7-5-4-6-8-15/h4-8,11-13,17H,3,9-10H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 3-methyl-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]pentanoic acid?
3-methyl-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]pentanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 119212150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).