4-bromo-N-(furan-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C11H9BrF3N3O2 — CID 19481001

IUPAC4-bromo-N-(furan-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)NCc1ccco1
InChIInChI=1S/C11H9BrF3N3O2/c1-18-8(7(12)9(17-18)11(13,14)15)10(19)16-5-6-3-2-4-20-6/h2-4H,5H2,1H3,(H,16,19)
InChIKeyULZUXWJMSKYBQS-UHFFFAOYSA-N
MW352.11 g/mol
LogP2.72
Rot. Bonds3

About 4-bromo-N-(furan-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

4-bromo-N-(furan-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 19481001) has the molecular formula C11H9BrF3N3O2 and a molecular weight of 352.11 g/mol. Its IUPAC name is 4-bromo-N-(furan-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(furan-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID19481001
Molecular FormulaC11H9BrF3N3O2
Molecular Weight352.11 g/mol
Exact Mass350.98
IUPAC Name4-bromo-N-(furan-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)NCc1ccco1
InChIInChI=1S/C11H9BrF3N3O2/c1-18-8(7(12)9(17-18)11(13,14)15)10(19)16-5-6-3-2-4-20-6/h2-4H,5H2,1H3,(H,16,19)
InChIKeyULZUXWJMSKYBQS-UHFFFAOYSA-N
XLogP2.72
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.11
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(furan-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-(furan-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 19481001) is 4-bromo-N-(furan-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(furan-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-(furan-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Br)c1C(=O)NCc1ccco1.
What is the InChIKey of 4-bromo-N-(furan-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ULZUXWJMSKYBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3O2/c1-18-8(7(12)9(17-18)11(13,14)15)10(19)16-5-6-3-2-4-20-6/h2-4H,5H2,1H3,(H,16,19).
What are the key properties of 4-bromo-N-(furan-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-bromo-N-(furan-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 352.11 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(furan-2-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19481001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).