2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone

C20H22ClN5O2 — CID 2997704

IUPAC2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C)n1CC1CCCO1
InChIInChI=1S/C20H22ClN5O2/c1-13-10-18(14(2)25(13)11-17-4-3-9-28-17)19(27)12-26-23-20(22-24-26)15-5-7-16(21)8-6-15/h5-8,10,17H,3-4,9,11-12H2,1-2H3
InChIKeyAWIYYACPXIYKNL-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.47
Rot. Bonds6

About 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone

2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone (PubChem CID 2997704) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
PubChem CID2997704
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C)n1CC1CCCO1
InChIInChI=1S/C20H22ClN5O2/c1-13-10-18(14(2)25(13)11-17-4-3-9-28-17)19(27)12-26-23-20(22-24-26)15-5-7-16(21)8-6-15/h5-8,10,17H,3-4,9,11-12H2,1-2H3
InChIKeyAWIYYACPXIYKNL-UHFFFAOYSA-N
XLogP3.47
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone (CID 2997704) is 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C)n1CC1CCCO1.
What is the InChIKey of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
The InChIKey is AWIYYACPXIYKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-13-10-18(14(2)25(13)11-17-4-3-9-28-17)19(27)12-26-23-20(22-24-26)15-5-7-16(21)8-6-15/h5-8,10,17H,3-4,9,11-12H2,1-2H3.
What are the key properties of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone has a molecular weight of 399.88 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 2997704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).