propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

C13H13BrN2O2 — CID 35607819

IUPACpropyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESCCCOC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C13H13BrN2O2/c1-2-7-18-13(17)12-8-11(15-16-12)9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyVMIQZKYFYHLBOE-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.41
Rot. Bonds4

About propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 35607819) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namepropyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
PubChem CID35607819
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Namepropyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESCCCOC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C13H13BrN2O2/c1-2-7-18-13(17)12-8-11(15-16-12)9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyVMIQZKYFYHLBOE-UHFFFAOYSA-N
XLogP3.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 155931741
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818490
[2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818452
ethyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 75357938
[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 32845913
propyl 4-(4-bromophenyl)benzoate
CID 54182451
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818683
(5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 35607975
ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate
CID 75357945
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 55521667
[2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate
CID 167820262
2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19514475

Frequently Asked Questions

What is the IUPAC name of propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (CID 35607819) is propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is CCCOC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is VMIQZKYFYHLBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-2-7-18-13(17)12-8-11(15-16-12)9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,16).
What are the key properties of propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 309.16 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 35607819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).