ethyl 4-acetyl-5-methyl-3-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxylate

C14H17N3O3 — CID 154689025

IUPACethyl 4-acetyl-5-methyl-3-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(C)=O)c1-c1cnn(C)c1
InChIInChI=1S/C14H17N3O3/c1-5-20-14(19)13-12(10-6-15-17(4)7-10)11(9(3)18)8(2)16-13/h6-7,16H,5H2,1-4H3
InChIKeyAMSYXYIWKLKSCB-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.10
Rot. Bonds4

About ethyl 4-acetyl-5-methyl-3-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxylate

ethyl 4-acetyl-5-methyl-3-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxylate (PubChem CID 154689025) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 4-acetyl-5-methyl-3-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-methyl-3-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxylate
PubChem CID154689025
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Nameethyl 4-acetyl-5-methyl-3-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(C)=O)c1-c1cnn(C)c1
InChIInChI=1S/C14H17N3O3/c1-5-20-14(19)13-12(10-6-15-17(4)7-10)11(9(3)18)8(2)16-13/h6-7,16H,5H2,1-4H3
InChIKeyAMSYXYIWKLKSCB-UHFFFAOYSA-N
XLogP2.10
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 17436742
ethyl 2-ethyl-6-(1-methylpyrazol-4-yl)pyridine-3-carboxylate
CID 116532896
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16575758
4-acetyl-3-ethyl-5-methyl-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide
CID 47327832
ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115318
ethyl 5-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616300
ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 93311142
diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 164523379
ethyl 2-(1-methylpyrazol-4-yl)-4-propylpyrimidine-5-carboxylate
CID 102972665
ethyl 2-methyl-5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetyl]-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616132
ethyl 7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxylate
CID 130229964
ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616256

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-methyl-3-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-methyl-3-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxylate (CID 154689025) is ethyl 4-acetyl-5-methyl-3-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-methyl-3-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-methyl-3-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(C)=O)c1-c1cnn(C)c1.
What is the InChIKey of ethyl 4-acetyl-5-methyl-3-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxylate?
The InChIKey is AMSYXYIWKLKSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-5-20-14(19)13-12(10-6-15-17(4)7-10)11(9(3)18)8(2)16-13/h6-7,16H,5H2,1-4H3.
What are the key properties of ethyl 4-acetyl-5-methyl-3-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxylate?
ethyl 4-acetyl-5-methyl-3-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-methyl-3-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 154689025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).