1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one

C14H20N4O — CID 102166636

IUPAC1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)n2nc(C)cc2C)n1
InChIInChI=1S/C14H20N4O/c1-10-8-12(3)17(15-10)7-5-6-14(19)18-13(4)9-11(2)16-18/h8-9H,5-7H2,1-4H3
InChIKeyYRGOCCMDXLETOK-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.43
Rot. Bonds4

About 1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one

1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 102166636) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one
PubChem CID102166636
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)n2nc(C)cc2C)n1
InChIInChI=1S/C14H20N4O/c1-10-8-12(3)17(15-10)7-5-6-14(19)18-13(4)9-11(2)16-18/h8-9H,5-7H2,1-4H3
InChIKeyYRGOCCMDXLETOK-UHFFFAOYSA-N
XLogP2.43
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethylpyrazol-1-yl)nonan-1-one
CID 3287387
2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 12791875
4-(3,5-dimethylpyrazol-1-yl)-N-phenylbutanamide
CID 39730494
1-(6-chlorohexyl)-3,5-dimethylpyrazole
CID 62227990
4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one
CID 110108127
1-(3,5-dimethylpyrazol-1-yl)-4-(3-methylphenoxy)butan-1-one
CID 94281917
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
4-(3,5-dimethylpyrazol-1-yl)-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]butan-1-one
CID 70732290
4-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
CID 124995877
N-[1-(dimethylamino)-2-methylpropan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)butanamide
CID 122560266
4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-2-methylmorpholine-2-carboxamide
CID 110268310
(3S,4R)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70749566

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of 1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one (CID 102166636) is 1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1cc(C)n(CCCC(=O)n2nc(C)cc2C)n1.
What is the InChIKey of 1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one?
The InChIKey is YRGOCCMDXLETOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-10-8-12(3)17(15-10)7-5-6-14(19)18-13(4)9-11(2)16-18/h8-9H,5-7H2,1-4H3.
What are the key properties of 1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one?
1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 260.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 102166636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).