N-(4-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C12H8BrClF3N3O — CID 50751453

IUPACN-(4-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(Br)cc2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H8BrClF3N3O/c1-20-10(12(15,16)17)8(14)9(19-20)11(21)18-7-4-2-6(13)3-5-7/h2-5H,1H3,(H,18,21)
InChIKeyCMCZMUNKJUNPFK-UHFFFAOYSA-N
MW382.57 g/mol
LogP4.11
Rot. Bonds2

About N-(4-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

N-(4-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 50751453) has the molecular formula C12H8BrClF3N3O and a molecular weight of 382.57 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID50751453
Molecular FormulaC12H8BrClF3N3O
Molecular Weight382.57 g/mol
Exact Mass380.95
IUPAC NameN-(4-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(Br)cc2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H8BrClF3N3O/c1-20-10(12(15,16)17)8(14)9(19-20)11(21)18-7-4-2-6(13)3-5-7/h2-5H,1H3,(H,18,21)
InChIKeyCMCZMUNKJUNPFK-UHFFFAOYSA-N
XLogP4.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 50751453) is N-(4-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2ccc(Br)cc2)c(Cl)c1C(F)(F)F.
What is the InChIKey of N-(4-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is CMCZMUNKJUNPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF3N3O/c1-20-10(12(15,16)17)8(14)9(19-20)11(21)18-7-4-2-6(13)3-5-7/h2-5H,1H3,(H,18,21).
What are the key properties of N-(4-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
N-(4-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 382.57 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 50751453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).