3,3-bis(3,5-dimethylpyrazol-1-yl)-1-(furan-2-yl)propan-1-one

C17H20N4O2 — CID 167993301

IUPAC3,3-bis(3,5-dimethylpyrazol-1-yl)-1-(furan-2-yl)propan-1-one
SMILESCc1cc(C)n(C(CC(=O)c2ccco2)n2nc(C)cc2C)n1
InChIInChI=1S/C17H20N4O2/c1-11-8-13(3)20(18-11)17(21-14(4)9-12(2)19-21)10-15(22)16-6-5-7-23-16/h5-9,17H,10H2,1-4H3
InChIKeyVEFJBYSZVYLOQZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.23
Rot. Bonds5

About 3,3-bis(3,5-dimethylpyrazol-1-yl)-1-(furan-2-yl)propan-1-one

3,3-bis(3,5-dimethylpyrazol-1-yl)-1-(furan-2-yl)propan-1-one (PubChem CID 167993301) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3,3-bis(3,5-dimethylpyrazol-1-yl)-1-(furan-2-yl)propan-1-one.

Molecular Properties

Compound Name3,3-bis(3,5-dimethylpyrazol-1-yl)-1-(furan-2-yl)propan-1-one
PubChem CID167993301
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name3,3-bis(3,5-dimethylpyrazol-1-yl)-1-(furan-2-yl)propan-1-one
SMILESCc1cc(C)n(C(CC(=O)c2ccco2)n2nc(C)cc2C)n1
InChIInChI=1S/C17H20N4O2/c1-11-8-13(3)20(18-11)17(21-14(4)9-12(2)19-21)10-15(22)16-6-5-7-23-16/h5-9,17H,10H2,1-4H3
InChIKeyVEFJBYSZVYLOQZ-UHFFFAOYSA-N
XLogP3.23
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]furan-2-carboxamide
CID 122244387
1-[2-(furan-2-yl)-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 62016952
N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]furan-2-carboxamide
CID 40840974
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]furan-2-carboxamide
CID 94182050
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]furan-2-carboxamide
CID 94182049
2-benzylsulfanyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]acetamide
CID 122244404
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-2-(4-fluorophenyl)acetamide
CID 122244394
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-2-methoxyacetamide
CID 122265475
3-[2-(furan-2-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one
CID 55237816
[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 90508799
N-[4-(furan-2-yl)-4-oxobutan-2-yl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 71919540
N-[2-(furan-2-yl)-2-oxoethyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide
CID 86788589

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(3,5-dimethylpyrazol-1-yl)-1-(furan-2-yl)propan-1-one?
The IUPAC name of 3,3-bis(3,5-dimethylpyrazol-1-yl)-1-(furan-2-yl)propan-1-one (CID 167993301) is 3,3-bis(3,5-dimethylpyrazol-1-yl)-1-(furan-2-yl)propan-1-one.
What is the SMILES notation for 3,3-bis(3,5-dimethylpyrazol-1-yl)-1-(furan-2-yl)propan-1-one?
The canonical SMILES for 3,3-bis(3,5-dimethylpyrazol-1-yl)-1-(furan-2-yl)propan-1-one is Cc1cc(C)n(C(CC(=O)c2ccco2)n2nc(C)cc2C)n1.
What is the InChIKey of 3,3-bis(3,5-dimethylpyrazol-1-yl)-1-(furan-2-yl)propan-1-one?
The InChIKey is VEFJBYSZVYLOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-8-13(3)20(18-11)17(21-14(4)9-12(2)19-21)10-15(22)16-6-5-7-23-16/h5-9,17H,10H2,1-4H3.
What are the key properties of 3,3-bis(3,5-dimethylpyrazol-1-yl)-1-(furan-2-yl)propan-1-one?
3,3-bis(3,5-dimethylpyrazol-1-yl)-1-(furan-2-yl)propan-1-one has a molecular weight of 312.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(3,5-dimethylpyrazol-1-yl)-1-(furan-2-yl)propan-1-one is sourced from PubChem (CID 167993301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).