ethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H27N5O4 — CID 50971103

IUPACethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(c3n[nH]c(=O)n3CC)CC2)c1C
InChIInChI=1S/C19H27N5O4/c1-5-24-16(21-22-19(24)27)13-7-9-23(10-8-13)17(25)15-11(3)14(12(4)20-15)18(26)28-6-2/h13,20H,5-10H2,1-4H3,(H,22,27)
InChIKeyLVVKSVFRJBWVAT-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.73
Rot. Bonds5

About ethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 50971103) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is ethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID50971103
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Nameethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(c3n[nH]c(=O)n3CC)CC2)c1C
InChIInChI=1S/C19H27N5O4/c1-5-24-16(21-22-19(24)27)13-7-9-23(10-8-13)17(25)15-11(3)14(12(4)20-15)18(26)28-6-2/h13,20H,5-10H2,1-4H3,(H,22,27)
InChIKeyLVVKSVFRJBWVAT-UHFFFAOYSA-N
XLogP1.73
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56742395
ethyl 2,4-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787414
ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 46330357
ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787451
3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one;hydrochloride
CID 154892223
ethyl 2,4-dimethyl-5-(2-methylmorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate
CID 51293161
3-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6-methyl-5-phenyl-1H-pyridin-2-one
CID 167769575
5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 138001743
4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56722850
ethyl 5-[4-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871378
2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
CID 25220660
ethyl 5-[4-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871411

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 50971103) is ethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(c3n[nH]c(=O)n3CC)CC2)c1C.
What is the InChIKey of ethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LVVKSVFRJBWVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-5-24-16(21-22-19(24)27)13-7-9-23(10-8-13)17(25)15-11(3)14(12(4)20-15)18(26)28-6-2/h13,20H,5-10H2,1-4H3,(H,22,27).
What are the key properties of ethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 50971103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).