2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C20H18ClN5O2 — CID 4808471

IUPAC2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccccc3Cl)n2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H18ClN5O2/c1-13-10-17(14(2)25(13)11-15-6-5-9-28-15)19(27)12-26-23-20(22-24-26)16-7-3-4-8-18(16)21/h3-10H,11-12H2,1-2H3
InChIKeyQMGAKGAUMQOTSI-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.94
Rot. Bonds6

About 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 4808471) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID4808471
Molecular FormulaC20H18ClN5O2
Molecular Weight395.85 g/mol
Exact Mass395.11
IUPAC Name2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccccc3Cl)n2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H18ClN5O2/c1-13-10-17(14(2)25(13)11-15-6-5-9-28-15)19(27)12-26-23-20(22-24-26)16-7-3-4-8-18(16)21/h3-10H,11-12H2,1-2H3
InChIKeyQMGAKGAUMQOTSI-UHFFFAOYSA-N
XLogP3.94
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 4808471) is 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)Cn2nnc(-c3ccccc3Cl)n2)c(C)n1Cc1ccco1.
What is the InChIKey of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is QMGAKGAUMQOTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2/c1-13-10-17(14(2)25(13)11-15-6-5-9-28-15)19(27)12-26-23-20(22-24-26)16-7-3-4-8-18(16)21/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 395.85 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 4808471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).