3-(4-bromophenyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide

C18H18BrN3O3 — CID 32993639

IUPAC3-(4-bromophenyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide
SMILESCOCCN(Cc1ccco1)C(=O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C18H18BrN3O3/c1-24-10-8-22(12-15-3-2-9-25-15)18(23)17-11-16(20-21-17)13-4-6-14(19)7-5-13/h2-7,9,11H,8,10,12H2,1H3,(H,20,21)
InChIKeyKGMVBPAIVJVNCA-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.72
Rot. Bonds7

About 3-(4-bromophenyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide (PubChem CID 32993639) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide
PubChem CID32993639
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name3-(4-bromophenyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide
SMILESCOCCN(Cc1ccco1)C(=O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C18H18BrN3O3/c1-24-10-8-22(12-15-3-2-9-25-15)18(23)17-11-16(20-21-17)13-4-6-14(19)7-5-13/h2-7,9,11H,8,10,12H2,1H3,(H,20,21)
InChIKeyKGMVBPAIVJVNCA-UHFFFAOYSA-N
XLogP3.72
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide (CID 32993639) is 3-(4-bromophenyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide is COCCN(Cc1ccco1)C(=O)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is KGMVBPAIVJVNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-24-10-8-22(12-15-3-2-9-25-15)18(23)17-11-16(20-21-17)13-4-6-14(19)7-5-13/h2-7,9,11H,8,10,12H2,1H3,(H,20,21).
What are the key properties of 3-(4-bromophenyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 404.26 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 32993639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).