ethyl 2,4-dimethyl-5-[(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoyl]-1H-pyrrole-3-carboxylate

C22H27N5O3 — CID 7489694

IUPACethyl 2,4-dimethyl-5-[(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)n2nnc(-c3ccc(C(C)C)cc3)n2)c1C
InChIInChI=1S/C22H27N5O3/c1-7-30-22(29)18-13(4)19(23-14(18)5)20(28)15(6)27-25-21(24-26-27)17-10-8-16(9-11-17)12(2)3/h8-12,15,23H,7H2,1-6H3/t15-/m0/s1
InChIKeyCFPTUJKTIWIOOR-HNNXBMFYSA-N
MW409.49 g/mol
LogP4.03
Rot. Bonds7

About ethyl 2,4-dimethyl-5-[(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 7489694) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoyl]-1H-pyrrole-3-carboxylate
PubChem CID7489694
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Nameethyl 2,4-dimethyl-5-[(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)n2nnc(-c3ccc(C(C)C)cc3)n2)c1C
InChIInChI=1S/C22H27N5O3/c1-7-30-22(29)18-13(4)19(23-14(18)5)20(28)15(6)27-25-21(24-26-27)17-10-8-16(9-11-17)12(2)3/h8-12,15,23H,7H2,1-6H3/t15-/m0/s1
InChIKeyCFPTUJKTIWIOOR-HNNXBMFYSA-N
XLogP4.03
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2,4-dimethyl-5-[(2S)-2-(5-thiophen-2-yltetrazol-2-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 9401934
ethyl 2,4-dimethyl-5-(2-pyrrolidin-1-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 4877832
ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42911796
ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7781166
ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971122
ethyl 2,4-dimethyl-5-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7514176
3-[1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539255
(2S)-N-methyl-N-phenyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide
CID 7588870
ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7669706
[1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 17436742
2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198339
ethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 40919087

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoyl]-1H-pyrrole-3-carboxylate (CID 7489694) is ethyl 2,4-dimethyl-5-[(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)n2nnc(-c3ccc(C(C)C)cc3)n2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is CFPTUJKTIWIOOR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-7-30-22(29)18-13(4)19(23-14(18)5)20(28)15(6)27-25-21(24-26-27)17-10-8-16(9-11-17)12(2)3/h8-12,15,23H,7H2,1-6H3/t15-/m0/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7489694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).