4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one

C12H14ClN7O — CID 63607830

IUPAC4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1c1nc(Cl)nc(-n2cccn2)n1
InChIInChI=1S/C12H14ClN7O/c1-12(2)8(21)14-5-7-19(12)10-16-9(13)17-11(18-10)20-6-3-4-15-20/h3-4,6H,5,7H2,1-2H3,(H,14,21)
InChIKeyCCEKUDQUOCSQBV-UHFFFAOYSA-N
MW307.75 g/mol
LogP0.43
Rot. Bonds2

About 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one

4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one (PubChem CID 63607830) has the molecular formula C12H14ClN7O and a molecular weight of 307.75 g/mol. Its IUPAC name is 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one
PubChem CID63607830
Molecular FormulaC12H14ClN7O
Molecular Weight307.75 g/mol
Exact Mass307.09
IUPAC Name4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1c1nc(Cl)nc(-n2cccn2)n1
InChIInChI=1S/C12H14ClN7O/c1-12(2)8(21)14-5-7-19(12)10-16-9(13)17-11(18-10)20-6-3-4-15-20/h3-4,6H,5,7H2,1-2H3,(H,14,21)
InChIKeyCCEKUDQUOCSQBV-UHFFFAOYSA-N
XLogP0.43
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one (CID 63607830) is 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1c1nc(Cl)nc(-n2cccn2)n1.
What is the InChIKey of 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one?
The InChIKey is CCEKUDQUOCSQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN7O/c1-12(2)8(21)14-5-7-19(12)10-16-9(13)17-11(18-10)20-6-3-4-15-20/h3-4,6H,5,7H2,1-2H3,(H,14,21).
What are the key properties of 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one?
4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one has a molecular weight of 307.75 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63607830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).