3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide

C14H11BrClF3N4O2 — CID 171813308

IUPAC3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Br)nn1CC(F)(F)F
InChIInChI=1S/C14H11BrClF3N4O2/c1-6-2-7(16)3-8(12(20)24)11(6)21-13(25)9-4-10(15)22-23(9)5-14(17,18)19/h2-4H,5H2,1H3,(H2,20,24)(H,21,25)
InChIKeyJBABMLCSDWHFEE-UHFFFAOYSA-N
MW439.62 g/mol
LogP3.52
Rot. Bonds4

About 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide

3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide (PubChem CID 171813308) has the molecular formula C14H11BrClF3N4O2 and a molecular weight of 439.62 g/mol. Its IUPAC name is 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
PubChem CID171813308
Molecular FormulaC14H11BrClF3N4O2
Molecular Weight439.62 g/mol
Exact Mass437.97
IUPAC Name3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Br)nn1CC(F)(F)F
InChIInChI=1S/C14H11BrClF3N4O2/c1-6-2-7(16)3-8(12(20)24)11(6)21-13(25)9-4-10(15)22-23(9)5-14(17,18)19/h2-4H,5H2,1H3,(H2,20,24)(H,21,25)
InChIKeyJBABMLCSDWHFEE-UHFFFAOYSA-N
XLogP3.52
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide (CID 171813308) is 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Br)nn1CC(F)(F)F.
What is the InChIKey of 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide?
The InChIKey is JBABMLCSDWHFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClF3N4O2/c1-6-2-7(16)3-8(12(20)24)11(6)21-13(25)9-4-10(15)22-23(9)5-14(17,18)19/h2-4H,5H2,1H3,(H2,20,24)(H,21,25).
What are the key properties of 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide?
3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide has a molecular weight of 439.62 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171813308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).