1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone

C16H21N5O4 — CID 5299055

IUPAC1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone
SMILESCOc1cc(-c2nnn(CC(=O)N3CCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C16H21N5O4/c1-23-12-8-11(9-13(24-2)15(12)25-3)16-17-19-21(18-16)10-14(22)20-6-4-5-7-20/h8-9H,4-7,10H2,1-3H3
InChIKeyCPTYBBNQIPPMQI-UHFFFAOYSA-N
MW347.38 g/mol
LogP0.99
Rot. Bonds6

About 1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone

1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone (PubChem CID 5299055) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone
PubChem CID5299055
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone
SMILESCOc1cc(-c2nnn(CC(=O)N3CCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C16H21N5O4/c1-23-12-8-11(9-13(24-2)15(12)25-3)16-17-19-21(18-16)10-14(22)20-6-4-5-7-20/h8-9H,4-7,10H2,1-3H3
InChIKeyCPTYBBNQIPPMQI-UHFFFAOYSA-N
XLogP0.99
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
CID 8678145
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 645863
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-piperidin-1-ylethanone
CID 744261
2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-1-pyrrolidin-1-ylethanone
CID 861127
1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 134813320
1-piperidin-1-yl-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone
CID 3170932
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7467499
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone
CID 55503043
2-(5-pyridin-3-yltetrazol-2-yl)-1-pyrrolidin-1-ylethanone
CID 860955
1-piperidin-1-yl-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 3809016
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 7257545
2-[[4-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 23913576

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone (CID 5299055) is 1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone is COc1cc(-c2nnn(CC(=O)N3CCCC3)n2)cc(OC)c1OC.
What is the InChIKey of 1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone?
The InChIKey is CPTYBBNQIPPMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-23-12-8-11(9-13(24-2)15(12)25-3)16-17-19-21(18-16)10-14(22)20-6-4-5-7-20/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone?
1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone has a molecular weight of 347.38 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 5299055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).