4-[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-3,3-dimethylpiperazin-2-one

C12H16F2N4O2 — CID 138036801

IUPAC4-[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCn1ncc(C(=O)N2CCNC(=O)C2(C)C)c1C(F)F
InChIInChI=1S/C12H16F2N4O2/c1-12(2)11(20)15-4-5-18(12)10(19)7-6-16-17(3)8(7)9(13)14/h6,9H,4-5H2,1-3H3,(H,15,20)
InChIKeyYGSXQYMAAFRJLS-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.71
Rot. Bonds2

About 4-[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-3,3-dimethylpiperazin-2-one

4-[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 138036801) has the molecular formula C12H16F2N4O2 and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID138036801
Molecular FormulaC12H16F2N4O2
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name4-[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCn1ncc(C(=O)N2CCNC(=O)C2(C)C)c1C(F)F
InChIInChI=1S/C12H16F2N4O2/c1-12(2)11(20)15-4-5-18(12)10(19)7-6-16-17(3)8(7)9(13)14/h6,9H,4-5H2,1-3H3,(H,15,20)
InChIKeyYGSXQYMAAFRJLS-UHFFFAOYSA-N
XLogP0.71
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-3,3-dimethylpiperazin-2-one (CID 138036801) is 4-[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-3,3-dimethylpiperazin-2-one is Cn1ncc(C(=O)N2CCNC(=O)C2(C)C)c1C(F)F.
What is the InChIKey of 4-[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is YGSXQYMAAFRJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O2/c1-12(2)11(20)15-4-5-18(12)10(19)7-6-16-17(3)8(7)9(13)14/h6,9H,4-5H2,1-3H3,(H,15,20).
What are the key properties of 4-[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-3,3-dimethylpiperazin-2-one?
4-[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 286.28 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 138036801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).