1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one

C19H21N5O — CID 158712365

IUPAC1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one
SMILES[2H]C1([2H])CCC([2H])([2H])N1CC(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2nn1
InChIInChI=1S/C19H21N5O/c1-23-12-16(11-20-23)14-4-5-19-15(8-14)9-17(21-22-19)10-18(25)13-24-6-2-3-7-24/h4-5,8-9,11-12H,2-3,6-7,10,13H2,1H3/i6D2,7D2
InChIKeyIIWSEZWOFBSWFC-KXGHAPEVSA-N
MW339.44 g/mol
LogP2.24
Rot. Bonds5

About 1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one

1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one (PubChem CID 158712365) has the molecular formula C19H21N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one.

Molecular Properties

Compound Name1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one
PubChem CID158712365
Molecular FormulaC19H21N5O
Molecular Weight339.44 g/mol
Exact Mass339.20
IUPAC Name1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one
SMILES[2H]C1([2H])CCC([2H])([2H])N1CC(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2nn1
InChIInChI=1S/C19H21N5O/c1-23-12-16(11-20-23)14-4-5-19-15(8-14)9-17(21-22-19)10-18(25)13-24-6-2-3-7-24/h4-5,8-9,11-12H,2-3,6-7,10,13H2,1H3/i6D2,7D2
InChIKeyIIWSEZWOFBSWFC-KXGHAPEVSA-N
XLogP2.24
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-pyrrolidin-1-ylpropan-2-one
CID 147925750
1-(4-methyl-1,4-diazepan-1-yl)-3-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]propan-2-one
CID 158767293
1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-morpholin-4-ylpropan-2-one
CID 148508594
1-(4,4-difluorocyclohexyl)-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 147553586
1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 147887718
1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 149206774
N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-2-pyrrolidin-1-ylacetamide
CID 138591284
1-(4-methyl-1,4-diazepan-1-yl)-3-(6-pyridin-3-ylcinnolin-3-yl)propan-2-one
CID 147268962
N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]-2-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)acetamide
CID 138587907
1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 147043069
1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 159367015
1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]ethanone
CID 161061645

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one?
The IUPAC name of 1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one (CID 158712365) is 1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one.
What is the SMILES notation for 1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one?
The canonical SMILES for 1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one is [2H]C1([2H])CCC([2H])([2H])N1CC(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2nn1.
What is the InChIKey of 1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one?
The InChIKey is IIWSEZWOFBSWFC-KXGHAPEVSA-N. The full InChI is InChI=1S/C19H21N5O/c1-23-12-16(11-20-23)14-4-5-19-15(8-14)9-17(21-22-19)10-18(25)13-24-6-2-3-7-24/h4-5,8-9,11-12H,2-3,6-7,10,13H2,1H3/i6D2,7D2.
What are the key properties of 1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one?
1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one has a molecular weight of 339.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one is sourced from PubChem (CID 158712365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).