ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate

C14H19BrN4O4 — CID 69043315

IUPACethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1n[nH]c(C)c1Br
InChIInChI=1S/C7H9BrN2O2.C7H10N2O2/c1-3-12-7(11)6-5(8)4(2)9-10-6;1-3-11-7(10)6-4-5(2)8-9-6/h3H2,1-2H3,(H,9,10);4H,3H2,1-2H3,(H,8,9)
InChIKeyCHBHFSHHVDXIPN-UHFFFAOYSA-N
MW387.23 g/mol
LogP2.55
Rot. Bonds4

About ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate

ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate (PubChem CID 69043315) has the molecular formula C14H19BrN4O4 and a molecular weight of 387.23 g/mol. Its IUPAC name is ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate
PubChem CID69043315
Molecular FormulaC14H19BrN4O4
Molecular Weight387.23 g/mol
Exact Mass386.06
IUPAC Nameethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1n[nH]c(C)c1Br
InChIInChI=1S/C7H9BrN2O2.C7H10N2O2/c1-3-12-7(11)6-5(8)4(2)9-10-6;1-3-11-7(10)6-4-5(2)8-9-6/h3H2,1-2H3,(H,9,10);4H,3H2,1-2H3,(H,8,9)
InChIKeyCHBHFSHHVDXIPN-UHFFFAOYSA-N
XLogP2.55
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate (CID 69043315) is ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1n[nH]c(C)c1Br.
What is the InChIKey of ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is CHBHFSHHVDXIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2.C7H10N2O2/c1-3-12-7(11)6-5(8)4(2)9-10-6;1-3-11-7(10)6-4-5(2)8-9-6/h3H2,1-2H3,(H,9,10);4H,3H2,1-2H3,(H,8,9).
What are the key properties of ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate?
ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 387.23 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 69043315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).