N-[2-(5-bromopyrimidin-2-yl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C12H12BrF2N5O — CID 11960593

IUPACN-[2-(5-bromopyrimidin-2-yl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCc2ncc(Br)cn2)c(C(F)F)n1
InChIInChI=1S/C12H12BrF2N5O/c1-20-6-8(10(19-20)11(14)15)12(21)16-3-2-9-17-4-7(13)5-18-9/h4-6,11H,2-3H2,1H3,(H,16,21)
InChIKeyMHFUXBCRABRZOT-UHFFFAOYSA-N
MW360.16 g/mol
LogP1.88
Rot. Bonds5

About N-[2-(5-bromopyrimidin-2-yl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-[2-(5-bromopyrimidin-2-yl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 11960593) has the molecular formula C12H12BrF2N5O and a molecular weight of 360.16 g/mol. Its IUPAC name is N-[2-(5-bromopyrimidin-2-yl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-bromopyrimidin-2-yl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID11960593
Molecular FormulaC12H12BrF2N5O
Molecular Weight360.16 g/mol
Exact Mass359.02
IUPAC NameN-[2-(5-bromopyrimidin-2-yl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCc2ncc(Br)cn2)c(C(F)F)n1
InChIInChI=1S/C12H12BrF2N5O/c1-20-6-8(10(19-20)11(14)15)12(21)16-3-2-9-17-4-7(13)5-18-9/h4-6,11H,2-3H2,1H3,(H,16,21)
InChIKeyMHFUXBCRABRZOT-UHFFFAOYSA-N
XLogP1.88
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(5-bromopyrimidin-2-yl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromopyrimidin-2-yl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(5-bromopyrimidin-2-yl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 11960593) is N-[2-(5-bromopyrimidin-2-yl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(5-bromopyrimidin-2-yl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(5-bromopyrimidin-2-yl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCCc2ncc(Br)cn2)c(C(F)F)n1.
What is the InChIKey of N-[2-(5-bromopyrimidin-2-yl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is MHFUXBCRABRZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N5O/c1-20-6-8(10(19-20)11(14)15)12(21)16-3-2-9-17-4-7(13)5-18-9/h4-6,11H,2-3H2,1H3,(H,16,21).
What are the key properties of N-[2-(5-bromopyrimidin-2-yl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-[2-(5-bromopyrimidin-2-yl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 360.16 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromopyrimidin-2-yl)ethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 11960593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).