3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide

C15H14BrClF2N4O2 — CID 171813239

IUPAC3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1CC(F)F
InChIInChI=1S/C15H14BrClF2N4O2/c1-7-3-8(17)4-9(14(24)20-2)13(7)21-15(25)10-5-11(16)22-23(10)6-12(18)19/h3-5,12H,6H2,1-2H3,(H,20,24)(H,21,25)
InChIKeySELHJHUJWONPTN-UHFFFAOYSA-N
MW435.66 g/mol
LogP3.48
Rot. Bonds5

About 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide

3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide (PubChem CID 171813239) has the molecular formula C15H14BrClF2N4O2 and a molecular weight of 435.66 g/mol. Its IUPAC name is 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
PubChem CID171813239
Molecular FormulaC15H14BrClF2N4O2
Molecular Weight435.66 g/mol
Exact Mass434.00
IUPAC Name3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1CC(F)F
InChIInChI=1S/C15H14BrClF2N4O2/c1-7-3-8(17)4-9(14(24)20-2)13(7)21-15(25)10-5-11(16)22-23(10)6-12(18)19/h3-5,12H,6H2,1-2H3,(H,20,24)(H,21,25)
InChIKeySELHJHUJWONPTN-UHFFFAOYSA-N
XLogP3.48
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 44404433
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CID 44404508
CID 44404508
CID 44404509
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CID 76146619
CID 76146619
CID 11692188
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CID 20732324
CID 20732324
CID 23725193
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CID 57780063
CID 57780063

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide (CID 171813239) is 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1CC(F)F.
What is the InChIKey of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide?
The InChIKey is SELHJHUJWONPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClF2N4O2/c1-7-3-8(17)4-9(14(24)20-2)13(7)21-15(25)10-5-11(16)22-23(10)6-12(18)19/h3-5,12H,6H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide?
3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide has a molecular weight of 435.66 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171813239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).