1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone

C16H15F2N3O2 — CID 158442906

IUPAC1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone
SMILESCC(=O)c1cc(-c2cnn(C(F)F)c2)c2c(n1)[C@@H]1CC[C@H](C2)O1
InChIInChI=1S/C16H15F2N3O2/c1-8(22)13-5-11(9-6-19-21(7-9)16(17)18)12-4-10-2-3-14(23-10)15(12)20-13/h5-7,10,14,16H,2-4H2,1H3/t10-,14+/m1/s1
InChIKeyKFRWQWRZKRWJHS-YGRLFVJLSA-N
MW319.31 g/mol
LogP3.32
Rot. Bonds3

About 1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone

1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone (PubChem CID 158442906) has the molecular formula C16H15F2N3O2 and a molecular weight of 319.31 g/mol. Its IUPAC name is 1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone
PubChem CID158442906
Molecular FormulaC16H15F2N3O2
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone
SMILESCC(=O)c1cc(-c2cnn(C(F)F)c2)c2c(n1)[C@@H]1CC[C@H](C2)O1
InChIInChI=1S/C16H15F2N3O2/c1-8(22)13-5-11(9-6-19-21(7-9)16(17)18)12-4-10-2-3-14(23-10)15(12)20-13/h5-7,10,14,16H,2-4H2,1H3/t10-,14+/m1/s1
InChIKeyKFRWQWRZKRWJHS-YGRLFVJLSA-N
XLogP3.32
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone with MolForge

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Related Compounds

ethyl (1S,9S)-6-(3,5-difluoro-2-pyridinyl)-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxylate
CID 175232855
3-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one
CID 161038517
tert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohex-3-en-1-yl]carbamic acid
CID 156514346
1-(difluoromethyl)-4-(4-methylphenyl)pyrazole
CID 121385898
3-acetyl-10-chloro-6-cyclopropyl-9-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrido[2,1-a]phthalazin-2-one
CID 160701305
1-(difluoromethyl)-4-(4-methylphenyl)pyrazole;ethane
CID 178061150
tert-butyl N-[(3R,4S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate
CID 172626334
tert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate
CID 172626714
N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]ethyl]acetamide
CID 177260685
4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid
CID 171392245
N-(aminomethylidene)-4-[1-(difluoromethyl)pyrazol-4-yl]benzamide
CID 142559149
2-chloro-4-[4-(difluoromethoxy)cyclohexyl]oxy-5-[1-(difluoromethyl)pyrazol-4-yl]pyridine
CID 167425726

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone?
The IUPAC name of 1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone (CID 158442906) is 1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone.
What is the SMILES notation for 1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone?
The canonical SMILES for 1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone is CC(=O)c1cc(-c2cnn(C(F)F)c2)c2c(n1)[C@@H]1CC[C@H](C2)O1.
What is the InChIKey of 1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone?
The InChIKey is KFRWQWRZKRWJHS-YGRLFVJLSA-N. The full InChI is InChI=1S/C16H15F2N3O2/c1-8(22)13-5-11(9-6-19-21(7-9)16(17)18)12-4-10-2-3-14(23-10)15(12)20-13/h5-7,10,14,16H,2-4H2,1H3/t10-,14+/m1/s1.
What are the key properties of 1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone?
1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone has a molecular weight of 319.31 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]ethanone is sourced from PubChem (CID 158442906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).