2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide

C13H18BrF2N3O — CID 4774657

IUPAC2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)Cn1nc(C(F)F)c(Br)c1C1CC1
InChIInChI=1S/C13H18BrF2N3O/c1-13(2,3)17-8(20)6-19-11(7-4-5-7)9(14)10(18-19)12(15)16/h7,12H,4-6H2,1-3H3,(H,17,20)
InChIKeyQTFHFMPLDWETTI-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.38
Rot. Bonds4

About 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide

2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide (PubChem CID 4774657) has the molecular formula C13H18BrF2N3O and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide
PubChem CID4774657
Molecular FormulaC13H18BrF2N3O
Molecular Weight350.21 g/mol
Exact Mass349.06
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)Cn1nc(C(F)F)c(Br)c1C1CC1
InChIInChI=1S/C13H18BrF2N3O/c1-13(2,3)17-8(20)6-19-11(7-4-5-7)9(14)10(18-19)12(15)16/h7,12H,4-6H2,1-3H3,(H,17,20)
InChIKeyQTFHFMPLDWETTI-UHFFFAOYSA-N
XLogP3.38
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide (CID 4774657) is 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide is CC(C)(C)NC(=O)Cn1nc(C(F)F)c(Br)c1C1CC1.
What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide?
The InChIKey is QTFHFMPLDWETTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2N3O/c1-13(2,3)17-8(20)6-19-11(7-4-5-7)9(14)10(18-19)12(15)16/h7,12H,4-6H2,1-3H3,(H,17,20).
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide?
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide has a molecular weight of 350.21 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-tert-butylacetamide is sourced from PubChem (CID 4774657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).