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

C14H12BrClF2N4O2 — CID 171813441

IUPACN-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
SMILESCc1cc(Br)cc(C(N)=O)c1NC(=O)c1cc(Cl)nn1CC(F)F
InChIInChI=1S/C14H12BrClF2N4O2/c1-6-2-7(15)3-8(13(19)23)12(6)20-14(24)9-4-10(16)21-22(9)5-11(17)18/h2-4,11H,5H2,1H3,(H2,19,23)(H,20,24)
InChIKeyORLUJLPJTSTORN-UHFFFAOYSA-N
MW421.63 g/mol
LogP3.22
Rot. Bonds5

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

N-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide (PubChem CID 171813441) has the molecular formula C14H12BrClF2N4O2 and a molecular weight of 421.63 g/mol. Its IUPAC name is N-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
PubChem CID171813441
Molecular FormulaC14H12BrClF2N4O2
Molecular Weight421.63 g/mol
Exact Mass419.98
IUPAC NameN-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
SMILESCc1cc(Br)cc(C(N)=O)c1NC(=O)c1cc(Cl)nn1CC(F)F
InChIInChI=1S/C14H12BrClF2N4O2/c1-6-2-7(15)3-8(13(19)23)12(6)20-14(24)9-4-10(16)21-22(9)5-11(17)18/h2-4,11H,5H2,1H3,(H2,19,23)(H,20,24)
InChIKeyORLUJLPJTSTORN-UHFFFAOYSA-N
XLogP3.22
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
CID 171813239
3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 171813308
N-(2-carbamoyl-4-cyano-6-methylphenyl)-3-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
CID 171813265
N-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 171813373
N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 163880383
N-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 58564399
3-chloro-N-[2,4-dibromo-6-(dimethylcarbamoyl)phenyl]-1-methylpyrazole-5-carboxamide
CID 143057357
3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide
CID 171813310
3-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
CID 154882182
3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide
CID 171813455
3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide
CID 25156990
3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide
CID 143057429

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide (CID 171813441) is N-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide is Cc1cc(Br)cc(C(N)=O)c1NC(=O)c1cc(Cl)nn1CC(F)F.
What is the InChIKey of N-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide?
The InChIKey is ORLUJLPJTSTORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClF2N4O2/c1-6-2-7(15)3-8(13(19)23)12(6)20-14(24)9-4-10(16)21-22(9)5-11(17)18/h2-4,11H,5H2,1H3,(H2,19,23)(H,20,24).
What are the key properties of N-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide?
N-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide has a molecular weight of 421.63 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171813441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).