ethyl 1-(3-bromophenyl)-4-pyridin-3-ylpyrazole-3-carboxylate

C17H14BrN3O2 — CID 122508739

IUPACethyl 1-(3-bromophenyl)-4-pyridin-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)cc1-c1cccnc1
InChIInChI=1S/C17H14BrN3O2/c1-2-23-17(22)16-15(12-5-4-8-19-10-12)11-21(20-16)14-7-3-6-13(18)9-14/h3-11H,2H2,1H3
InChIKeyMPUSFLAWPNGELE-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.87
Rot. Bonds4

About ethyl 1-(3-bromophenyl)-4-pyridin-3-ylpyrazole-3-carboxylate

ethyl 1-(3-bromophenyl)-4-pyridin-3-ylpyrazole-3-carboxylate (PubChem CID 122508739) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-4-pyridin-3-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-4-pyridin-3-ylpyrazole-3-carboxylate
PubChem CID122508739
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Nameethyl 1-(3-bromophenyl)-4-pyridin-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)cc1-c1cccnc1
InChIInChI=1S/C17H14BrN3O2/c1-2-23-17(22)16-15(12-5-4-8-19-10-12)11-21(20-16)14-7-3-6-13(18)9-14/h3-11H,2H2,1H3
InChIKeyMPUSFLAWPNGELE-UHFFFAOYSA-N
XLogP3.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-4-pyridin-3-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-4-pyridin-3-ylpyrazole-3-carboxylate (CID 122508739) is ethyl 1-(3-bromophenyl)-4-pyridin-3-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-4-pyridin-3-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-4-pyridin-3-ylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2)cc1-c1cccnc1.
What is the InChIKey of ethyl 1-(3-bromophenyl)-4-pyridin-3-ylpyrazole-3-carboxylate?
The InChIKey is MPUSFLAWPNGELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c1-2-23-17(22)16-15(12-5-4-8-19-10-12)11-21(20-16)14-7-3-6-13(18)9-14/h3-11H,2H2,1H3.
What are the key properties of ethyl 1-(3-bromophenyl)-4-pyridin-3-ylpyrazole-3-carboxylate?
ethyl 1-(3-bromophenyl)-4-pyridin-3-ylpyrazole-3-carboxylate has a molecular weight of 372.22 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromophenyl)-4-pyridin-3-ylpyrazole-3-carboxylate is sourced from PubChem (CID 122508739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).