1,4-di(pyrazol-1-yl)butan-1-one

C10H12N4O — CID 134862457

IUPAC1,4-di(pyrazol-1-yl)butan-1-one
SMILESO=C(CCCn1cccn1)n1cccn1
InChIInChI=1S/C10H12N4O/c15-10(14-9-3-6-12-14)4-1-7-13-8-2-5-11-13/h2-3,5-6,8-9H,1,4,7H2
InChIKeyQFIXQHGOQNCKJZ-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.20
Rot. Bonds4

About 1,4-di(pyrazol-1-yl)butan-1-one

1,4-di(pyrazol-1-yl)butan-1-one (PubChem CID 134862457) has the molecular formula C10H12N4O and a molecular weight of 204.23 g/mol. Its IUPAC name is 1,4-di(pyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1,4-di(pyrazol-1-yl)butan-1-one
PubChem CID134862457
Molecular FormulaC10H12N4O
Molecular Weight204.23 g/mol
Exact Mass204.10
IUPAC Name1,4-di(pyrazol-1-yl)butan-1-one
SMILESO=C(CCCn1cccn1)n1cccn1
InChIInChI=1S/C10H12N4O/c15-10(14-9-3-6-12-14)4-1-7-13-8-2-5-11-13/h2-3,5-6,8-9H,1,4,7H2
InChIKeyQFIXQHGOQNCKJZ-UHFFFAOYSA-N
XLogP1.20
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-di(pyrazol-1-yl)butan-1-one?
The IUPAC name of 1,4-di(pyrazol-1-yl)butan-1-one (CID 134862457) is 1,4-di(pyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1,4-di(pyrazol-1-yl)butan-1-one?
The canonical SMILES for 1,4-di(pyrazol-1-yl)butan-1-one is O=C(CCCn1cccn1)n1cccn1.
What is the InChIKey of 1,4-di(pyrazol-1-yl)butan-1-one?
The InChIKey is QFIXQHGOQNCKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O/c15-10(14-9-3-6-12-14)4-1-7-13-8-2-5-11-13/h2-3,5-6,8-9H,1,4,7H2.
What are the key properties of 1,4-di(pyrazol-1-yl)butan-1-one?
1,4-di(pyrazol-1-yl)butan-1-one has a molecular weight of 204.23 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(pyrazol-1-yl)butan-1-one is sourced from PubChem (CID 134862457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).