ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate

C14H15BrN2O3 — CID 82970522

IUPACethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(Br)cc2C(C)O)c1
InChIInChI=1S/C14H15BrN2O3/c1-3-20-14(19)10-7-16-17(8-10)13-5-4-11(15)6-12(13)9(2)18/h4-9,18H,3H2,1-2H3
InChIKeyQHSSVPNEYGSHBC-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.86
Rot. Bonds4

About ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate

ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate (PubChem CID 82970522) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate
PubChem CID82970522
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Nameethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(Br)cc2C(C)O)c1
InChIInChI=1S/C14H15BrN2O3/c1-3-20-14(19)10-7-16-17(8-10)13-5-4-11(15)6-12(13)9(2)18/h4-9,18H,3H2,1-2H3
InChIKeyQHSSVPNEYGSHBC-UHFFFAOYSA-N
XLogP2.86
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[5-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate
CID 82970596
ethyl 1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate
CID 81497590
ethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate
CID 81494829
ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate
CID 81498620
ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate
CID 82804968
ethyl 1-(2-amino-4-methylphenyl)pyrazole-4-carboxylate
CID 81498302
ethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate
CID 81497688
ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate
CID 81497470
ethyl 1-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate
CID 107534209
ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
CID 81499002
ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate
CID 81498402
ethyl 1-(2-amino-4-methoxycarbonylphenyl)pyrazole-4-carboxylate
CID 81494413

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate (CID 82970522) is ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(Br)cc2C(C)O)c1.
What is the InChIKey of ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is QHSSVPNEYGSHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-3-20-14(19)10-7-16-17(8-10)13-5-4-11(15)6-12(13)9(2)18/h4-9,18H,3H2,1-2H3.
What are the key properties of ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate?
ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 339.19 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 82970522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).