1-(2-chlorophenyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]tetrazol-5-one

C15H14ClN5O2 — CID 24623009

IUPAC1-(2-chlorophenyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]tetrazol-5-one
SMILESCc1cc(C(=O)Cn2nnn(-c3ccccc3Cl)c2=O)c(C)[nH]1
InChIInChI=1S/C15H14ClN5O2/c1-9-7-11(10(2)17-9)14(22)8-20-15(23)21(19-18-20)13-6-4-3-5-12(13)16/h3-7,17H,8H2,1-2H3
InChIKeyUWJXXTMDVGIUAU-UHFFFAOYSA-N
MW331.76 g/mol
LogP1.91
Rot. Bonds4

About 1-(2-chlorophenyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]tetrazol-5-one

1-(2-chlorophenyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]tetrazol-5-one (PubChem CID 24623009) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]tetrazol-5-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]tetrazol-5-one
PubChem CID24623009
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Name1-(2-chlorophenyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]tetrazol-5-one
SMILESCc1cc(C(=O)Cn2nnn(-c3ccccc3Cl)c2=O)c(C)[nH]1
InChIInChI=1S/C15H14ClN5O2/c1-9-7-11(10(2)17-9)14(22)8-20-15(23)21(19-18-20)13-6-4-3-5-12(13)16/h3-7,17H,8H2,1-2H3
InChIKeyUWJXXTMDVGIUAU-UHFFFAOYSA-N
XLogP1.91
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]tetrazol-5-one?
The IUPAC name of 1-(2-chlorophenyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]tetrazol-5-one (CID 24623009) is 1-(2-chlorophenyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]tetrazol-5-one.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]tetrazol-5-one?
The canonical SMILES for 1-(2-chlorophenyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]tetrazol-5-one is Cc1cc(C(=O)Cn2nnn(-c3ccccc3Cl)c2=O)c(C)[nH]1.
What is the InChIKey of 1-(2-chlorophenyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]tetrazol-5-one?
The InChIKey is UWJXXTMDVGIUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c1-9-7-11(10(2)17-9)14(22)8-20-15(23)21(19-18-20)13-6-4-3-5-12(13)16/h3-7,17H,8H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]tetrazol-5-one?
1-(2-chlorophenyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]tetrazol-5-one has a molecular weight of 331.76 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]tetrazol-5-one is sourced from PubChem (CID 24623009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).