ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate

C25H28BrN3O3 — CID 46082509

IUPACethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
SMILESCCCN(CCC)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H28BrN3O3/c1-4-15-28(16-5-2)24(30)19-9-13-21(14-10-19)29-23(18-7-11-20(26)12-8-18)17-22(27-29)25(31)32-6-3/h7-14,17H,4-6,15-16H2,1-3H3
InChIKeySYFZUIZMRCJAJY-UHFFFAOYSA-N
MW498.42 g/mol
LogP5.74
Rot. Bonds9

About ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate

ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate (PubChem CID 46082509) has the molecular formula C25H28BrN3O3 and a molecular weight of 498.42 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
PubChem CID46082509
Molecular FormulaC25H28BrN3O3
Molecular Weight498.42 g/mol
Exact Mass497.13
IUPAC Nameethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
SMILESCCCN(CCC)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H28BrN3O3/c1-4-15-28(16-5-2)24(30)19-9-13-21(14-10-19)29-23(18-7-11-20(26)12-8-18)17-22(27-29)25(31)32-6-3/h7-14,17H,4-6,15-16H2,1-3H3
InChIKeySYFZUIZMRCJAJY-UHFFFAOYSA-N
XLogP5.74
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(4-ethylphenyl)-1-[4-[methyl(propyl)carbamoyl]phenyl]pyrazole-3-carboxylate
CID 46090761
ethyl 5-butan-2-yl-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082487
ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate
CID 23143530
ethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 46082544
ethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate
CID 46090711
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 52951154
ethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 46089779
ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46083143
ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate
CID 46091234
ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate
CID 162257640
methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate
CID 22014681

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate (CID 46082509) is ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate is CCCN(CCC)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is SYFZUIZMRCJAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O3/c1-4-15-28(16-5-2)24(30)19-9-13-21(14-10-19)29-23(18-7-11-20(26)12-8-18)17-22(27-29)25(31)32-6-3/h7-14,17H,4-6,15-16H2,1-3H3.
What are the key properties of ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate?
ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 498.42 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46082509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).