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

C13H18N4O — CID 102166635

IUPAC1,3-bis(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)n2nc(C)cc2C)n1
InChIInChI=1S/C13H18N4O/c1-9-7-11(3)16(14-9)6-5-13(18)17-12(4)8-10(2)15-17/h7-8H,5-6H2,1-4H3
InChIKeyQPTDIVCFDBGDLH-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.04
Rot. Bonds3

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

1,3-bis(3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 102166635) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1,3-bis(3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1,3-bis(3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID102166635
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1,3-bis(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)n2nc(C)cc2C)n1
InChIInChI=1S/C13H18N4O/c1-9-7-11(3)16(14-9)6-5-13(18)17-12(4)8-10(2)15-17/h7-8H,5-6H2,1-4H3
InChIKeyQPTDIVCFDBGDLH-UHFFFAOYSA-N
XLogP2.04
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile
CID 262101
2-(4-Chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 6499812
2-(4-Bromo-3,5-dimethyl-pyrazol-1-yl)-1-(3,5-dimethyl-pyrazol-1-yl)-ethanone
CID 6499850
1,2-Bis(3,5-dimethylpyrazol-1-yl)ethane
CID 661322
1,2-Bis(3,5-dimethylpyrazol-1-yl)ethanone
CID 658280
1,1'-(2-butene-1,4-diyl)bis(3,5-dimethyl-1H-pyrazole)
CID 2055740
4-(3,5-Dimethyl-4-nitropyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 1509697
1-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}-3,5-dimethyl-1H-pyrazole
CID 844732
5-methyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-(trifluoromethyl)-1H-pyrazole
CID 813457
1,5-bis(3,5-dimethyl-1H-pyrazol-1-yl)pentane-1,5-dione
CID 1122116
1,10-bis(3,5-dimethyl-1H-pyrazol-1-yl)decane-1,10-dione
CID 2133924
1,7-bis(3,5-dimethyl-1H-pyrazol-1-yl)heptane-1,7-dione
CID 2148794

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1,3-bis(3,5-dimethylpyrazol-1-yl)propan-1-one (CID 102166635) is 1,3-bis(3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1,3-bis(3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1,3-bis(3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1cc(C)n(CCC(=O)n2nc(C)cc2C)n1.
What is the InChIKey of 1,3-bis(3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is QPTDIVCFDBGDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9-7-11(3)16(14-9)6-5-13(18)17-12(4)8-10(2)15-17/h7-8H,5-6H2,1-4H3.
What are the key properties of 1,3-bis(3,5-dimethylpyrazol-1-yl)propan-1-one?
1,3-bis(3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 246.31 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 102166635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).