4-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C12H12Br2F3N5O — CID 4770543

IUPAC4-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)NCCCn1cc(Br)cn1
InChIInChI=1S/C12H12Br2F3N5O/c1-21-9(8(14)10(20-21)12(15,16)17)11(23)18-3-2-4-22-6-7(13)5-19-22/h5-6H,2-4H2,1H3,(H,18,23)
InChIKeyNPFWHKWMSRPGAE-UHFFFAOYSA-N
MW459.06 g/mol
LogP2.98
Rot. Bonds5

About 4-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

4-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 4770543) has the molecular formula C12H12Br2F3N5O and a molecular weight of 459.06 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID4770543
Molecular FormulaC12H12Br2F3N5O
Molecular Weight459.06 g/mol
Exact Mass456.94
IUPAC Name4-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)NCCCn1cc(Br)cn1
InChIInChI=1S/C12H12Br2F3N5O/c1-21-9(8(14)10(20-21)12(15,16)17)11(23)18-3-2-4-22-6-7(13)5-19-22/h5-6H,2-4H2,1H3,(H,18,23)
InChIKeyNPFWHKWMSRPGAE-UHFFFAOYSA-N
XLogP2.98
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.06
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 4770543) is 4-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Br)c1C(=O)NCCCn1cc(Br)cn1.
What is the InChIKey of 4-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NPFWHKWMSRPGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2F3N5O/c1-21-9(8(14)10(20-21)12(15,16)17)11(23)18-3-2-4-22-6-7(13)5-19-22/h5-6H,2-4H2,1H3,(H,18,23).
What are the key properties of 4-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 459.06 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4770543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).