2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)ethanone

C13H13ClF3N5O — CID 86711671

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCCc2[nH]ncc21
InChIInChI=1S/C13H13ClF3N5O/c1-7-11(14)12(13(15,16)17)20-22(7)6-10(23)21-4-2-3-8-9(21)5-18-19-8/h5H,2-4,6H2,1H3,(H,18,19)
InChIKeyWGNKIBHMRMNIRA-UHFFFAOYSA-N
MW347.73 g/mol
LogP2.57
Rot. Bonds2

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)ethanone

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)ethanone (PubChem CID 86711671) has the molecular formula C13H13ClF3N5O and a molecular weight of 347.73 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)ethanone
PubChem CID86711671
Molecular FormulaC13H13ClF3N5O
Molecular Weight347.73 g/mol
Exact Mass347.08
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCCc2[nH]ncc21
InChIInChI=1S/C13H13ClF3N5O/c1-7-11(14)12(13(15,16)17)20-22(7)6-10(23)21-4-2-3-8-9(21)5-18-19-8/h5H,2-4,6H2,1H3,(H,18,19)
InChIKeyWGNKIBHMRMNIRA-UHFFFAOYSA-N
XLogP2.57
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.73
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-[(2E,4E)-5-(fluoromethyl)nona-2,4,6-trien-2-yl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
CID 134424305
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
CID 134424627
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(1,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 4772403
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
CID 19517476
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide
CID 19517590
2-(4-chloro-5-methylpyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide
CID 19520821
2-(4-chloro-3-methylpyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide
CID 19521190
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
CID 19523368
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide
CID 19523480
2-(4-chloropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide
CID 19525087
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
CID 19526106
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide
CID 19526222

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)ethanone (CID 86711671) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCCc2[nH]ncc21.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)ethanone?
The InChIKey is WGNKIBHMRMNIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N5O/c1-7-11(14)12(13(15,16)17)20-22(7)6-10(23)21-4-2-3-8-9(21)5-18-19-8/h5H,2-4,6H2,1H3,(H,18,19).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)ethanone has a molecular weight of 347.73 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)ethanone is sourced from PubChem (CID 86711671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).