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Ethyl 1-[(4-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]-3-methylpyrazole-4-carboxylate

C15H20N4O4 — CID 139177891

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

IUPACethyl 1-[(4-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cn2ncc(C(=O)OCC)c2C)nc1C
InChIInChI=1S/C15H20N4O4/c1-5-22-14(20)12-7-16-19(11(12)4)9-18-8-13(10(3)17-18)15(21)23-6-2/h7-8H,5-6,9H2,1-4H3
InChIKeySJXJDHJHNDHWNC-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.56
Rot. Bonds6

About Ethyl 1-[(4-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]-3-methylpyrazole-4-carboxylate

Ethyl 1-[(4-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 139177891) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 1-[(4-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound NameEthyl 1-[(4-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]-3-methylpyrazole-4-carboxylate
PubChem CID139177891
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Nameethyl 1-[(4-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cn2ncc(C(=O)OCC)c2C)nc1C
InChIInChI=1S/C15H20N4O4/c1-5-22-14(20)12-7-16-19(11(12)4)9-18-8-13(10(3)17-18)15(21)23-6-2/h7-8H,5-6,9H2,1-4H3
InChIKeySJXJDHJHNDHWNC-UHFFFAOYSA-N
XLogP1.56
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Ethyl 1-[(4-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of Ethyl 1-[(4-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]-3-methylpyrazole-4-carboxylate (CID 139177891) is ethyl 1-[(4-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for Ethyl 1-[(4-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for Ethyl 1-[(4-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]-3-methylpyrazole-4-carboxylate is CCOC(=O)c1cn(Cn2ncc(C(=O)OCC)c2C)nc1C.
What is the InChIKey of Ethyl 1-[(4-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is SJXJDHJHNDHWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-5-22-14(20)12-7-16-19(11(12)4)9-18-8-13(10(3)17-18)15(21)23-6-2/h7-8H,5-6,9H2,1-4H3.
What are the key properties of Ethyl 1-[(4-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]-3-methylpyrazole-4-carboxylate?
Ethyl 1-[(4-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 1-[(4-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 139177891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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