N-(4-bromo-2-fluorophenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide

C12H10BrClFN3O — CID 19476896

IUPACN-(4-bromo-2-fluorophenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc(Br)cc2F)c1Cl
InChIInChI=1S/C12H10BrClFN3O/c1-6-10(14)11(18(2)17-6)12(19)16-9-4-3-7(13)5-8(9)15/h3-5H,1-2H3,(H,16,19)
InChIKeyMPKBTMYAGPORHT-UHFFFAOYSA-N
MW346.59 g/mol
LogP3.54
Rot. Bonds2

About N-(4-bromo-2-fluorophenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide

N-(4-bromo-2-fluorophenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 19476896) has the molecular formula C12H10BrClFN3O and a molecular weight of 346.59 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide
PubChem CID19476896
Molecular FormulaC12H10BrClFN3O
Molecular Weight346.59 g/mol
Exact Mass344.97
IUPAC NameN-(4-bromo-2-fluorophenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc(Br)cc2F)c1Cl
InChIInChI=1S/C12H10BrClFN3O/c1-6-10(14)11(18(2)17-6)12(19)16-9-4-3-7(13)5-8(9)15/h3-5H,1-2H3,(H,16,19)
InChIKeyMPKBTMYAGPORHT-UHFFFAOYSA-N
XLogP3.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.59
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide (CID 19476896) is N-(4-bromo-2-fluorophenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2ccc(Br)cc2F)c1Cl.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is MPKBTMYAGPORHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFN3O/c1-6-10(14)11(18(2)17-6)12(19)16-9-4-3-7(13)5-8(9)15/h3-5H,1-2H3,(H,16,19).
What are the key properties of N-(4-bromo-2-fluorophenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
N-(4-bromo-2-fluorophenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 346.59 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 19476896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).