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

C17H12Br2N2O2 — CID 155931741

IUPAC(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C(OCc1ccc(Br)cc1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C17H12Br2N2O2/c18-13-5-1-11(2-6-13)10-23-17(22)16-9-15(20-21-16)12-3-7-14(19)8-4-12/h1-9H,10H2,(H,20,21)
InChIKeyACHAKPUAEBUEKQ-UHFFFAOYSA-N
MW436.10 g/mol
LogP4.96
Rot. Bonds4

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

(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 155931741) has the molecular formula C17H12Br2N2O2 and a molecular weight of 436.10 g/mol. Its IUPAC name is (4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
PubChem CID155931741
Molecular FormulaC17H12Br2N2O2
Molecular Weight436.10 g/mol
Exact Mass433.93
IUPAC Name(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C(OCc1ccc(Br)cc1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C17H12Br2N2O2/c18-13-5-1-11(2-6-13)10-23-17(22)16-9-15(20-21-16)12-3-7-14(19)8-4-12/h1-9H,10H2,(H,20,21)
InChIKeyACHAKPUAEBUEKQ-UHFFFAOYSA-N
XLogP4.96
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.10
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 35607819
(5-chlorothiadiazol-4-yl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 35607975
[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
[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 32845913
ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate
CID 75357945
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818683
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 55563013
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818738
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
ethyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 75357938
3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide
CID 141406980

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of (4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (CID 155931741) is (4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is O=C(OCc1ccc(Br)cc1)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of (4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is ACHAKPUAEBUEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2N2O2/c18-13-5-1-11(2-6-13)10-23-17(22)16-9-15(20-21-16)12-3-7-14(19)8-4-12/h1-9H,10H2,(H,20,21).
What are the key properties of (4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 436.10 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 155931741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).