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

C9H11ClN6O — CID 21185205

IUPAC1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-ethenyltetrazol-5-one
SMILESC=Cn1nnn(Cc2c(Cl)c(C)nn2C)c1=O
InChIInChI=1S/C9H11ClN6O/c1-4-15-9(17)16(13-12-15)5-7-8(10)6(2)11-14(7)3/h4H,1,5H2,2-3H3
InChIKeyXESXOGNGSUFVKL-UHFFFAOYSA-N
MW254.68 g/mol
LogP0.28
Rot. Bonds3

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

1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-ethenyltetrazol-5-one (PubChem CID 21185205) has the molecular formula C9H11ClN6O and a molecular weight of 254.68 g/mol. Its IUPAC name is 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-ethenyltetrazol-5-one.

Molecular Properties

Compound Name1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-ethenyltetrazol-5-one
PubChem CID21185205
Molecular FormulaC9H11ClN6O
Molecular Weight254.68 g/mol
Exact Mass254.07
IUPAC Name1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-ethenyltetrazol-5-one
SMILESC=Cn1nnn(Cc2c(Cl)c(C)nn2C)c1=O
InChIInChI=1S/C9H11ClN6O/c1-4-15-9(17)16(13-12-15)5-7-8(10)6(2)11-14(7)3/h4H,1,5H2,2-3H3
InChIKeyXESXOGNGSUFVKL-UHFFFAOYSA-N
XLogP0.28
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-ethenyltetrazol-5-one?
The IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-ethenyltetrazol-5-one (CID 21185205) is 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-ethenyltetrazol-5-one.
What is the SMILES notation for 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-ethenyltetrazol-5-one?
The canonical SMILES for 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-ethenyltetrazol-5-one is C=Cn1nnn(Cc2c(Cl)c(C)nn2C)c1=O.
What is the InChIKey of 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-ethenyltetrazol-5-one?
The InChIKey is XESXOGNGSUFVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN6O/c1-4-15-9(17)16(13-12-15)5-7-8(10)6(2)11-14(7)3/h4H,1,5H2,2-3H3.
What are the key properties of 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-ethenyltetrazol-5-one?
1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-ethenyltetrazol-5-one has a molecular weight of 254.68 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-4-ethenyltetrazol-5-one is sourced from PubChem (CID 21185205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).