1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one

C17H22N4O2 — CID 154783622

IUPAC1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1OCCC(=O)N1CCC(c2[nH]ncc2N)C1
InChIInChI=1S/C17H22N4O2/c1-12-4-2-3-5-15(12)23-9-7-16(22)21-8-6-13(11-21)17-14(18)10-19-20-17/h2-5,10,13H,6-9,11,18H2,1H3,(H,19,20)
InChIKeyHHRJKZQKPUDZEG-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.09
Rot. Bonds5

About 1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one

1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one (PubChem CID 154783622) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
PubChem CID154783622
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1OCCC(=O)N1CCC(c2[nH]ncc2N)C1
InChIInChI=1S/C17H22N4O2/c1-12-4-2-3-5-15(12)23-9-7-16(22)21-8-6-13(11-21)17-14(18)10-19-20-17/h2-5,10,13H,6-9,11,18H2,1H3,(H,19,20)
InChIKeyHHRJKZQKPUDZEG-UHFFFAOYSA-N
XLogP2.09
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 124985901
5-[1-[3-(2-methylphenoxy)propanoyl]piperidin-2-yl]-1H-pyrazole-4-carboxylic acid
CID 154782740
1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 154787522
3-(2-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 94895206
3-(2-aminophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 102954849
3-(2-fluorophenyl)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 124984653
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119487146
N-[(3S)-1-[3-(2-methylphenoxy)propanoyl]piperidin-3-yl]methanesulfonamide
CID 97072958
3-(2-methylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 92625220
3-amino-1-[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 171687293
3-(2-aminophenoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107211694
3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124957103

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The IUPAC name of 1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one (CID 154783622) is 1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one is Cc1ccccc1OCCC(=O)N1CCC(c2[nH]ncc2N)C1.
What is the InChIKey of 1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The InChIKey is HHRJKZQKPUDZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-4-2-3-5-15(12)23-9-7-16(22)21-8-6-13(11-21)17-14(18)10-19-20-17/h2-5,10,13H,6-9,11,18H2,1H3,(H,19,20).
What are the key properties of 1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one?
1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one has a molecular weight of 314.39 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one is sourced from PubChem (CID 154783622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).