ethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate

C13H13BrN2O3 — CID 82995614

IUPACethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(Cc2ccccc2Br)c1=O
InChIInChI=1S/C13H13BrN2O3/c1-2-19-13(18)10-7-15-16(12(10)17)8-9-5-3-4-6-11(9)14/h3-7,15H,2,8H2,1H3
InChIKeyDGMKQTJIDCBAMO-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.16
Rot. Bonds4

About ethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate

ethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate (PubChem CID 82995614) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is ethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate
PubChem CID82995614
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Nameethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(Cc2ccccc2Br)c1=O
InChIInChI=1S/C13H13BrN2O3/c1-2-19-13(18)10-7-15-16(12(10)17)8-9-5-3-4-6-11(9)14/h3-7,15H,2,8H2,1H3
InChIKeyDGMKQTJIDCBAMO-UHFFFAOYSA-N
XLogP2.16
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate (CID 82995614) is ethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate is CCOC(=O)c1c[nH]n(Cc2ccccc2Br)c1=O.
What is the InChIKey of ethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate?
The InChIKey is DGMKQTJIDCBAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-2-19-13(18)10-7-15-16(12(10)17)8-9-5-3-4-6-11(9)14/h3-7,15H,2,8H2,1H3.
What are the key properties of ethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate?
ethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate has a molecular weight of 325.16 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 82995614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).