[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone

C16H17BrN4O2 — CID 1001022

IUPAC[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)n1
InChIInChI=1S/C16H17BrN4O2/c1-9-7-10(2)21(18-9)16(22)14-6-5-13(23-14)8-20-12(4)15(17)11(3)19-20/h5-7H,8H2,1-4H3
InChIKeyGDQOXSBJNVSMBZ-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.41
Rot. Bonds3

About [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone

[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 1001022) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
PubChem CID1001022
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Name[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)n1
InChIInChI=1S/C16H17BrN4O2/c1-9-7-10(2)21(18-9)16(22)14-6-5-13(23-14)8-20-12(4)15(17)11(3)19-20/h5-7H,8H2,1-4H3
InChIKeyGDQOXSBJNVSMBZ-UHFFFAOYSA-N
XLogP3.41
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone (CID 1001022) is [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone is Cc1cc(C)n(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)n1.
What is the InChIKey of [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is GDQOXSBJNVSMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c1-9-7-10(2)21(18-9)16(22)14-6-5-13(23-14)8-20-12(4)15(17)11(3)19-20/h5-7H,8H2,1-4H3.
What are the key properties of [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone?
[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 377.24 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 1001022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).