bis(3,5-dimethyl-1H-pyrazol-4-yl)methanone

C11H14N4O — CID 12517005

IUPACbis(3,5-dimethyl-1H-pyrazol-4-yl)methanone
SMILESCc1n[nH]c(C)c1C(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C11H14N4O/c1-5-9(6(2)13-12-5)11(16)10-7(3)14-15-8(10)4/h1-4H3,(H,12,13)(H,14,15)
InChIKeyDUYAPABVVRDPSP-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.60
Rot. Bonds2

About bis(3,5-dimethyl-1H-pyrazol-4-yl)methanone

bis(3,5-dimethyl-1H-pyrazol-4-yl)methanone (PubChem CID 12517005) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is bis(3,5-dimethyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Namebis(3,5-dimethyl-1H-pyrazol-4-yl)methanone
PubChem CID12517005
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Namebis(3,5-dimethyl-1H-pyrazol-4-yl)methanone
SMILESCc1n[nH]c(C)c1C(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C11H14N4O/c1-5-9(6(2)13-12-5)11(16)10-7(3)14-15-8(10)4/h1-4H3,(H,12,13)(H,14,15)
InChIKeyDUYAPABVVRDPSP-UHFFFAOYSA-N
XLogP1.60
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(3,5-dimethyl-1H-pyrazol-4-yl)methanone?
The IUPAC name of bis(3,5-dimethyl-1H-pyrazol-4-yl)methanone (CID 12517005) is bis(3,5-dimethyl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for bis(3,5-dimethyl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for bis(3,5-dimethyl-1H-pyrazol-4-yl)methanone is Cc1n[nH]c(C)c1C(=O)c1c(C)n[nH]c1C.
What is the InChIKey of bis(3,5-dimethyl-1H-pyrazol-4-yl)methanone?
The InChIKey is DUYAPABVVRDPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-5-9(6(2)13-12-5)11(16)10-7(3)14-15-8(10)4/h1-4H3,(H,12,13)(H,14,15).
What are the key properties of bis(3,5-dimethyl-1H-pyrazol-4-yl)methanone?
bis(3,5-dimethyl-1H-pyrazol-4-yl)methanone has a molecular weight of 218.26 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dimethyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 12517005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).