[3-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone

C20H22ClFN4O2 — CID 168912174

IUPAC[3-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone
SMILESO=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)c(Cl)c2)c2c1CCOC2
InChIInChI=1S/C20H22ClFN4O2/c21-16-11-13(1-2-17(16)22)19-15-12-28-10-5-18(15)26(23-19)20(27)25-9-8-24-6-3-14(25)4-7-24/h1-2,11,14H,3-10,12H2
InChIKeyCUTIHLVDKYLYNY-UHFFFAOYSA-N
MW404.87 g/mol
LogP3.16
Rot. Bonds1

About [3-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone

[3-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone (PubChem CID 168912174) has the molecular formula C20H22ClFN4O2 and a molecular weight of 404.87 g/mol. Its IUPAC name is [3-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone.

Molecular Properties

Compound Name[3-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone
PubChem CID168912174
Molecular FormulaC20H22ClFN4O2
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Name[3-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone
SMILESO=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)c(Cl)c2)c2c1CCOC2
InChIInChI=1S/C20H22ClFN4O2/c21-16-11-13(1-2-17(16)22)19-15-12-28-10-5-18(15)26(23-19)20(27)25-9-8-24-6-3-14(25)4-7-24/h1-2,11,14H,3-10,12H2
InChIKeyCUTIHLVDKYLYNY-UHFFFAOYSA-N
XLogP3.16
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone with MolForge

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Related Compounds

[3-(5-chloro-6-methoxy-3-pyridinyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone
CID 168912170
1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(4-fluorophenyl)-5-hydroxy-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]methanone
CID 168912152
[3-(3-chloro-2-methoxy-4-pyridinyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone
CID 168912162
N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide
CID 46863559
1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid
CID 61470330
3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-[(5-methylpyrazin-2-yl)methylamino]-1-oxobutan-2-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide
CID 66997722
(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide
CID 118069341
2-[[[3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-hydroxymethyl]amino]-3,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide
CID 163605893
5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid
CID 83648852
[2-(3-chloro-4-fluorophenyl)-4-pyridinyl]-morpholin-4-ylmethanone
CID 71187412
3-chloro-4-fluoro-N-[2-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]benzamide
CID 146073485
3-(3,4-difluorophenyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-1-carboxamide
CID 46862575

Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone?
The IUPAC name of [3-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone (CID 168912174) is [3-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone.
What is the SMILES notation for [3-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone?
The canonical SMILES for [3-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone is O=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)c(Cl)c2)c2c1CCOC2.
What is the InChIKey of [3-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone?
The InChIKey is CUTIHLVDKYLYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O2/c21-16-11-13(1-2-17(16)22)19-15-12-28-10-5-18(15)26(23-19)20(27)25-9-8-24-6-3-14(25)4-7-24/h1-2,11,14H,3-10,12H2.
What are the key properties of [3-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone?
[3-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone has a molecular weight of 404.87 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone is sourced from PubChem (CID 168912174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).