N-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C16H11BrClF5N8O2 — CID 171813373

IUPACN-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESNC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1CC(F)F
InChIInChI=1S/C16H11BrClF5N8O2/c17-9-2-6(18)1-8(13(24)32)12(9)25-14(33)10-3-7(27-30(10)5-11(19)20)4-31-28-15(26-29-31)16(21,22)23/h1-3,11H,4-5H2,(H2,24,32)(H,25,33)
InChIKeyZTZVTSZVNGBIJQ-UHFFFAOYSA-N
MW557.67 g/mol
LogP2.97
Rot. Bonds7

About N-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 171813373) has the molecular formula C16H11BrClF5N8O2 and a molecular weight of 557.67 g/mol. Its IUPAC name is N-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID171813373
Molecular FormulaC16H11BrClF5N8O2
Molecular Weight557.67 g/mol
Exact Mass555.98
IUPAC NameN-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESNC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1CC(F)F
InChIInChI=1S/C16H11BrClF5N8O2/c17-9-2-6(18)1-8(13(24)32)12(9)25-14(33)10-3-7(27-30(10)5-11(19)20)4-31-28-15(26-29-31)16(21,22)23/h1-3,11H,4-5H2,(H2,24,32)(H,25,33)
InChIKeyZTZVTSZVNGBIJQ-UHFFFAOYSA-N
XLogP2.97
TPSA133.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-cyclopropyl-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 171813343
1-(3-bromo-2-pyridinyl)-N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530108
1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530115
3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 171813308
N-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
CID 171813441
3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
CID 171813239
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 56599517
N-[4-chloro-2-methyl-6-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 88565701
N-[4-chloro-2-[(2-chlorophenyl)methylcarbamoyl]-6-fluorophenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 118402634
N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530395
N-(4-bromo-2-carbamoyl-6-methylphenyl)-5-(2-chlorophenyl)-2-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 58564399
1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58066416

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 171813373) is N-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is NC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1CC(F)F.
What is the InChIKey of N-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is ZTZVTSZVNGBIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClF5N8O2/c17-9-2-6(18)1-8(13(24)32)12(9)25-14(33)10-3-7(27-30(10)5-11(19)20)4-31-28-15(26-29-31)16(21,22)23/h1-3,11H,4-5H2,(H2,24,32)(H,25,33).
What are the key properties of N-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
N-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 557.67 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-(2,2-difluoroethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171813373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).