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

C14H17N3O3 — CID 154689025

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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