N-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide

C21H15BrClF3N6O3 — CID 71812878

IUPACN-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESCc1nnc(-c2cc(Br)cc(C)c2NC(=O)c2cc(OCC(F)(F)F)nn2-c2ncccc2Cl)o1
InChIInChI=1S/C21H15BrClF3N6O3/c1-10-6-12(22)7-13(20-30-29-11(2)35-20)17(10)28-19(33)15-8-16(34-9-21(24,25)26)31-32(15)18-14(23)4-3-5-27-18/h3-8H,9H2,1-2H3,(H,28,33)
InChIKeyUQDKYZYZDHLCMN-UHFFFAOYSA-N
MW571.74 g/mol
LogP5.54
Rot. Bonds6

About N-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide

N-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (PubChem CID 71812878) has the molecular formula C21H15BrClF3N6O3 and a molecular weight of 571.74 g/mol. Its IUPAC name is N-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
PubChem CID71812878
Molecular FormulaC21H15BrClF3N6O3
Molecular Weight571.74 g/mol
Exact Mass570.00
IUPAC NameN-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESCc1nnc(-c2cc(Br)cc(C)c2NC(=O)c2cc(OCC(F)(F)F)nn2-c2ncccc2Cl)o1
InChIInChI=1S/C21H15BrClF3N6O3/c1-10-6-12(22)7-13(20-30-29-11(2)35-20)17(10)28-19(33)15-8-16(34-9-21(24,25)26)31-32(15)18-14(23)4-3-5-27-18/h3-8H,9H2,1-2H3,(H,28,33)
InChIKeyUQDKYZYZDHLCMN-UHFFFAOYSA-N
XLogP5.54
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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3-bromo-N-[[4-chloro-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
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N-[2-bromo-4-chloro-6-[(2-methyl-3-oxo-1,2-oxazolidin-4-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
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N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The IUPAC name of N-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (CID 71812878) is N-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide is Cc1nnc(-c2cc(Br)cc(C)c2NC(=O)c2cc(OCC(F)(F)F)nn2-c2ncccc2Cl)o1.
What is the InChIKey of N-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The InChIKey is UQDKYZYZDHLCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClF3N6O3/c1-10-6-12(22)7-13(20-30-29-11(2)35-20)17(10)28-19(33)15-8-16(34-9-21(24,25)26)31-32(15)18-14(23)4-3-5-27-18/h3-8H,9H2,1-2H3,(H,28,33).
What are the key properties of N-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
N-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide has a molecular weight of 571.74 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide is sourced from PubChem (CID 71812878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).