2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid

C18H21N3O3 — CID 119218093

IUPAC2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)CCc2cnn(-c3ccccc3)c2)CCC1
InChIInChI=1S/C18H21N3O3/c22-16(20-18(9-4-10-18)11-17(23)24)8-7-14-12-19-21(13-14)15-5-2-1-3-6-15/h1-3,5-6,12-13H,4,7-11H2,(H,20,22)(H,23,24)
InChIKeyZJRLELGHWOHHGH-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.32
Rot. Bonds7

About 2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid

2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid (PubChem CID 119218093) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid
PubChem CID119218093
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)CCc2cnn(-c3ccccc3)c2)CCC1
InChIInChI=1S/C18H21N3O3/c22-16(20-18(9-4-10-18)11-17(23)24)8-7-14-12-19-21(13-14)15-5-2-1-3-6-15/h1-3,5-6,12-13H,4,7-11H2,(H,20,22)(H,23,24)
InChIKeyZJRLELGHWOHHGH-UHFFFAOYSA-N
XLogP2.32
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate
CID 55808660
N-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
CID 119619446
N-[3-(methylamino)propyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
CID 119430045
3-(1-phenylpyrazol-4-yl)-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 35359122
N-[(3-aminocyclobutyl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 167759352
3-(1-phenylpyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 37031971
N-(3,5-dimethoxyphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
CID 26465987
N-[2-(cyclohexen-1-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 29261722
[1-[(1-phenylpyrazol-4-yl)methylamino]cyclopentyl]methanol
CID 62523609
N-[(2S)-1-aminopropan-2-yl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
CID 120507987
N-(2-benzylphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
CID 26466177
N'-[2-(4-fluorophenoxy)acetyl]-3-(1-phenylpyrazol-4-yl)propanehydrazide
CID 26782133

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid (CID 119218093) is 2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid is O=C(O)CC1(NC(=O)CCc2cnn(-c3ccccc3)c2)CCC1.
What is the InChIKey of 2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid?
The InChIKey is ZJRLELGHWOHHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-16(20-18(9-4-10-18)11-17(23)24)8-7-14-12-19-21(13-14)15-5-2-1-3-6-15/h1-3,5-6,12-13H,4,7-11H2,(H,20,22)(H,23,24).
What are the key properties of 2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid?
2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid has a molecular weight of 327.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid is sourced from PubChem (CID 119218093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).