N-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide

C19H13ClF3N3O3 — CID 163936620

IUPACN-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide
SMILESCc1nn(C)cc1-c1c(C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)c2cc(O)c1o2
InChIInChI=1S/C19H13ClF3N3O3/c1-8-10(7-26(2)25-8)15-16(14-6-13(27)17(15)29-14)18(28)24-9-3-4-11(12(20)5-9)19(21,22)23/h3-7,27H,1-2H3,(H,24,28)
InChIKeyRNJIALAJJIVDTM-UHFFFAOYSA-N
MW423.78 g/mol
LogP5.21
Rot. Bonds3

About N-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide

N-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide (PubChem CID 163936620) has the molecular formula C19H13ClF3N3O3 and a molecular weight of 423.78 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide
PubChem CID163936620
Molecular FormulaC19H13ClF3N3O3
Molecular Weight423.78 g/mol
Exact Mass423.06
IUPAC NameN-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide
SMILESCc1nn(C)cc1-c1c(C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)c2cc(O)c1o2
InChIInChI=1S/C19H13ClF3N3O3/c1-8-10(7-26(2)25-8)15-16(14-6-13(27)17(15)29-14)18(28)24-9-3-4-11(12(20)5-9)19(21,22)23/h3-7,27H,1-2H3,(H,24,28)
InChIKeyRNJIALAJJIVDTM-UHFFFAOYSA-N
XLogP5.21
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.78
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide
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N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4,6-trimethylpyrimidine-5-carboxamide
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CID 66504126
N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-oxazole-4-carboxamide
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CID 17168215
N-(3-chloro-4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
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2-chloro-4-[(1,3-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride
CID 102801412
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9270355
N-(3-chloro-4-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 47001423
4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-(trifluoromethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide (CID 163936620) is N-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide is Cc1nn(C)cc1-c1c(C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)c2cc(O)c1o2.
What is the InChIKey of N-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide?
The InChIKey is RNJIALAJJIVDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O3/c1-8-10(7-26(2)25-8)15-16(14-6-13(27)17(15)29-14)18(28)24-9-3-4-11(12(20)5-9)19(21,22)23/h3-7,27H,1-2H3,(H,24,28).
What are the key properties of N-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide?
N-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide has a molecular weight of 423.78 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(trifluoromethyl)phenyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide is sourced from PubChem (CID 163936620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).