(2,2-dimethylpyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone

C17H21N3O2 — CID 86768279

IUPAC(2,2-dimethylpyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone
SMILESCOc1ccc(-n2ccc(C(=O)N3CCCC3(C)C)n2)cc1
InChIInChI=1S/C17H21N3O2/c1-17(2)10-4-11-19(17)16(21)15-9-12-20(18-15)13-5-7-14(22-3)8-6-13/h5-9,12H,4,10-11H2,1-3H3
InChIKeyQBBUHHPYRULIIM-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.90
Rot. Bonds3

About (2,2-dimethylpyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone

(2,2-dimethylpyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone (PubChem CID 86768279) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2,2-dimethylpyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(2,2-dimethylpyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone
PubChem CID86768279
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(2,2-dimethylpyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone
SMILESCOc1ccc(-n2ccc(C(=O)N3CCCC3(C)C)n2)cc1
InChIInChI=1S/C17H21N3O2/c1-17(2)10-4-11-19(17)16(21)15-9-12-20(18-15)13-5-7-14(22-3)8-6-13/h5-9,12H,4,10-11H2,1-3H3
InChIKeyQBBUHHPYRULIIM-UHFFFAOYSA-N
XLogP2.90
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone
CID 166239498
(2,2-dimethylpyrrolidin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 141314396
(2,2-dimethylpyrrolidin-1-yl)-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]methanone
CID 166189978
(3-amino-7-azaspiro[3.5]nonan-7-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone
CID 154872028
[1-(4-methoxyphenyl)pyrazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545939
(3-aminopyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119482974
[4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone
CID 111429739
(2,4-dimethylpiperazin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone
CID 71877262
[2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119436927
[4-(1-aminoethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119519940
(4-amino-2-methylpiperidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone
CID 122149214
(2S,4S)-4-methoxy-1-[1-(4-methoxyphenyl)pyrazole-3-carbonyl]pyrrolidine-2-carboxamide
CID 122132866

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylpyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone?
The IUPAC name of (2,2-dimethylpyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone (CID 86768279) is (2,2-dimethylpyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for (2,2-dimethylpyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone?
The canonical SMILES for (2,2-dimethylpyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone is COc1ccc(-n2ccc(C(=O)N3CCCC3(C)C)n2)cc1.
What is the InChIKey of (2,2-dimethylpyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone?
The InChIKey is QBBUHHPYRULIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2)10-4-11-19(17)16(21)15-9-12-20(18-15)13-5-7-14(22-3)8-6-13/h5-9,12H,4,10-11H2,1-3H3.
What are the key properties of (2,2-dimethylpyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone?
(2,2-dimethylpyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone has a molecular weight of 299.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylpyrrolidin-1-yl)-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 86768279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).