ethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate

C20H27BrN2O2 — CID 10669109

IUPACethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate
SMILESCCCCn1nc(C(C)C)c(C(=O)OCC)c1Cc1ccc(Br)cc1
InChIInChI=1S/C20H27BrN2O2/c1-5-7-12-23-17(13-15-8-10-16(21)11-9-15)18(20(24)25-6-2)19(22-23)14(3)4/h8-11,14H,5-7,12-13H2,1-4H3
InChIKeyVTTUZFHXILPJMW-UHFFFAOYSA-N
MW407.35 g/mol
LogP5.34
Rot. Bonds8

About ethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate

ethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate (PubChem CID 10669109) has the molecular formula C20H27BrN2O2 and a molecular weight of 407.35 g/mol. Its IUPAC name is ethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate
PubChem CID10669109
Molecular FormulaC20H27BrN2O2
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC Nameethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate
SMILESCCCCn1nc(C(C)C)c(C(=O)OCC)c1Cc1ccc(Br)cc1
InChIInChI=1S/C20H27BrN2O2/c1-5-7-12-23-17(13-15-8-10-16(21)11-9-15)18(20(24)25-6-2)19(22-23)14(3)4/h8-11,14H,5-7,12-13H2,1-4H3
InChIKeyVTTUZFHXILPJMW-UHFFFAOYSA-N
XLogP5.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.35
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate (CID 10669109) is ethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate is CCCCn1nc(C(C)C)c(C(=O)OCC)c1Cc1ccc(Br)cc1.
What is the InChIKey of ethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is VTTUZFHXILPJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O2/c1-5-7-12-23-17(13-15-8-10-16(21)11-9-15)18(20(24)25-6-2)19(22-23)14(3)4/h8-11,14H,5-7,12-13H2,1-4H3.
What are the key properties of ethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate?
ethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate has a molecular weight of 407.35 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 10669109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).