2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

C19H22N6O4 — CID 55760816

IUPAC2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(-n3cnnn3)c2)c1C
InChIInChI=1S/C19H22N6O4/c1-11-5-6-14(9-15(11)25-10-20-23-24-25)22-18(26)17-12(2)16(13(3)21-17)19(27)29-8-7-28-4/h5-6,9-10,21H,7-8H2,1-4H3,(H,22,26)
InChIKeySYJGOSAKMMVUFD-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.97
Rot. Bonds7

About 2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 55760816) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID55760816
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(-n3cnnn3)c2)c1C
InChIInChI=1S/C19H22N6O4/c1-11-5-6-14(9-15(11)25-10-20-23-24-25)22-18(26)17-12(2)16(13(3)21-17)19(27)29-8-7-28-4/h5-6,9-10,21H,7-8H2,1-4H3,(H,22,26)
InChIKeySYJGOSAKMMVUFD-UHFFFAOYSA-N
XLogP1.97
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46487863
2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46472335
N-[4-methyl-3-(tetrazol-1-yl)phenyl]-1H-pyrazole-4-carboxamide
CID 61260669
2-methoxyethyl 2,4-dimethyl-5-[(4-phenoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 46488018
ethyl 5-[[1-(2-methoxyethyl)indol-5-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51129932
2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 75526442
4-tert-butyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]benzamide
CID 855944
2-(cyclopropylmethylamino)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]acetamide;hydrochloride
CID 119720369
2-(1-aminocyclobutyl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]acetamide
CID 79843120
1,1-dimethyl-3-[4-methyl-3-(tetrazol-1-yl)phenyl]urea
CID 47033827
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55880783

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 55760816) is 2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(-n3cnnn3)c2)c1C.
What is the InChIKey of 2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is SYJGOSAKMMVUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-11-5-6-14(9-15(11)25-10-20-23-24-25)22-18(26)17-12(2)16(13(3)21-17)19(27)29-8-7-28-4/h5-6,9-10,21H,7-8H2,1-4H3,(H,22,26).
What are the key properties of 2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55760816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).