1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylpiperazin-2-one

C12H19ClN4O — CID 113470379

IUPAC1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylpiperazin-2-one
SMILESCCC1NCCN(Cc2c(C)nn(C)c2Cl)C1=O
InChIInChI=1S/C12H19ClN4O/c1-4-10-12(18)17(6-5-14-10)7-9-8(2)15-16(3)11(9)13/h10,14H,4-7H2,1-3H3
InChIKeyWBUQDNLEPQWDQR-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.09
Rot. Bonds3

About 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylpiperazin-2-one

1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylpiperazin-2-one (PubChem CID 113470379) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylpiperazin-2-one
PubChem CID113470379
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylpiperazin-2-one
SMILESCCC1NCCN(Cc2c(C)nn(C)c2Cl)C1=O
InChIInChI=1S/C12H19ClN4O/c1-4-10-12(18)17(6-5-14-10)7-9-8(2)15-16(3)11(9)13/h10,14H,4-7H2,1-3H3
InChIKeyWBUQDNLEPQWDQR-UHFFFAOYSA-N
XLogP1.09
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylpiperazin-2-one?
The IUPAC name of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylpiperazin-2-one (CID 113470379) is 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylpiperazin-2-one is CCC1NCCN(Cc2c(C)nn(C)c2Cl)C1=O.
What is the InChIKey of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylpiperazin-2-one?
The InChIKey is WBUQDNLEPQWDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O/c1-4-10-12(18)17(6-5-14-10)7-9-8(2)15-16(3)11(9)13/h10,14H,4-7H2,1-3H3.
What are the key properties of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylpiperazin-2-one?
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylpiperazin-2-one has a molecular weight of 270.76 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 113470379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).