ethyl 5-[4-(4-bromophenyl)-3-cyclopropylbutyl]-1H-pyrazole-4-carboxylate

C19H23BrN2O2 — CID 67754759

IUPACethyl 5-[4-(4-bromophenyl)-3-cyclopropylbutyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1CCC(Cc1ccc(Br)cc1)C1CC1
InChIInChI=1S/C19H23BrN2O2/c1-2-24-19(23)17-12-21-22-18(17)10-7-15(14-5-6-14)11-13-3-8-16(20)9-4-13/h3-4,8-9,12,14-15H,2,5-7,10-11H2,1H3,(H,21,22)
InChIKeyUEUUKOHRUDHCLT-UHFFFAOYSA-N
MW391.31 g/mol
LogP4.55
Rot. Bonds8

About ethyl 5-[4-(4-bromophenyl)-3-cyclopropylbutyl]-1H-pyrazole-4-carboxylate

ethyl 5-[4-(4-bromophenyl)-3-cyclopropylbutyl]-1H-pyrazole-4-carboxylate (PubChem CID 67754759) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is ethyl 5-[4-(4-bromophenyl)-3-cyclopropylbutyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(4-bromophenyl)-3-cyclopropylbutyl]-1H-pyrazole-4-carboxylate
PubChem CID67754759
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Nameethyl 5-[4-(4-bromophenyl)-3-cyclopropylbutyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1CCC(Cc1ccc(Br)cc1)C1CC1
InChIInChI=1S/C19H23BrN2O2/c1-2-24-19(23)17-12-21-22-18(17)10-7-15(14-5-6-14)11-13-3-8-16(20)9-4-13/h3-4,8-9,12,14-15H,2,5-7,10-11H2,1H3,(H,21,22)
InChIKeyUEUUKOHRUDHCLT-UHFFFAOYSA-N
XLogP4.55
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-[2-(methylamino)ethyl]-1H-pyrazole-4-carboxylate
CID 175411581
ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate
CID 75360673
ethyl 5-(cyclopropylmethoxy)-1H-pyrazole-4-carboxylate
CID 165436337
ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate
CID 123571430
ethyl 1-[(4-bromophenyl)methyl]-5-cyclopropylpyrazole-4-carboxylate
CID 63276371
1-bromo-4-(3-bromo-2-cyclopropylpropyl)benzene
CID 104819632
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate
CID 75360661
ethyl 5-(cyclopropylmethylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60727337
ethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 69184204
ethyl 3-[2-(4-bromophenyl)ethyl]-2H-azirine-2-carboxylate
CID 162377131

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4-bromophenyl)-3-cyclopropylbutyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-(4-bromophenyl)-3-cyclopropylbutyl]-1H-pyrazole-4-carboxylate (CID 67754759) is ethyl 5-[4-(4-bromophenyl)-3-cyclopropylbutyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-(4-bromophenyl)-3-cyclopropylbutyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-(4-bromophenyl)-3-cyclopropylbutyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1CCC(Cc1ccc(Br)cc1)C1CC1.
What is the InChIKey of ethyl 5-[4-(4-bromophenyl)-3-cyclopropylbutyl]-1H-pyrazole-4-carboxylate?
The InChIKey is UEUUKOHRUDHCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-2-24-19(23)17-12-21-22-18(17)10-7-15(14-5-6-14)11-13-3-8-16(20)9-4-13/h3-4,8-9,12,14-15H,2,5-7,10-11H2,1H3,(H,21,22).
What are the key properties of ethyl 5-[4-(4-bromophenyl)-3-cyclopropylbutyl]-1H-pyrazole-4-carboxylate?
ethyl 5-[4-(4-bromophenyl)-3-cyclopropylbutyl]-1H-pyrazole-4-carboxylate has a molecular weight of 391.31 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4-bromophenyl)-3-cyclopropylbutyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 67754759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).