methyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate

C18H23BrN2O2 — CID 10499920

IUPACmethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate
SMILESCCCCn1nc(CC)c(C(=O)OC)c1Cc1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O2/c1-4-6-11-21-16(12-13-7-9-14(19)10-8-13)17(18(22)23-3)15(5-2)20-21/h7-10H,4-6,11-12H2,1-3H3
InChIKeyYBAZAJDDRIVRAQ-UHFFFAOYSA-N
MW379.30 g/mol
LogP4.39
Rot. Bonds7

About methyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate

methyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate (PubChem CID 10499920) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is methyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate
PubChem CID10499920
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC Namemethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate
SMILESCCCCn1nc(CC)c(C(=O)OC)c1Cc1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O2/c1-4-6-11-21-16(12-13-7-9-14(19)10-8-13)17(18(22)23-3)15(5-2)20-21/h7-10H,4-6,11-12H2,1-3H3
InChIKeyYBAZAJDDRIVRAQ-UHFFFAOYSA-N
XLogP4.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate
CID 10669109
1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone
CID 18944080
methyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate
CID 18944078
[5-[(4-bromophenyl)methyl]-1-butyl-3-methylpyrazol-4-yl]methanol
CID 10735655
1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid
CID 107430899
methyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate
CID 116647511
methyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate
CID 10602638
5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile
CID 100763466
methyl 3-[(4-bromophenyl)methyl]-2-butylpyrazolo[1,5-a]pyridine-6-carboxylate
CID 19032459
methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate
CID 10622529
methyl 4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]benzoate
CID 82692563
1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10623164

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate (CID 10499920) is methyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate is CCCCn1nc(CC)c(C(=O)OC)c1Cc1ccc(Br)cc1.
What is the InChIKey of methyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate?
The InChIKey is YBAZAJDDRIVRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O2/c1-4-6-11-21-16(12-13-7-9-14(19)10-8-13)17(18(22)23-3)15(5-2)20-21/h7-10H,4-6,11-12H2,1-3H3.
What are the key properties of methyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate?
methyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate has a molecular weight of 379.30 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 10499920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).