N-(2-chloro-4-nitrophenyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide

C17H13ClF3N5O3 — CID 19503778

IUPACN-(2-chloro-4-nitrophenyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)c2c(C)nn(CC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c2n1
InChIInChI=1S/C17H13ClF3N5O3/c1-8-5-11(17(19,20)21)15-9(2)24-25(16(15)22-8)7-14(27)23-13-4-3-10(26(28)29)6-12(13)18/h3-6H,7H2,1-2H3,(H,23,27)
InChIKeyLMKMJPZBDPBPRM-UHFFFAOYSA-N
MW427.77 g/mol
LogP4.27
Rot. Bonds4

About N-(2-chloro-4-nitrophenyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide

N-(2-chloro-4-nitrophenyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19503778) has the molecular formula C17H13ClF3N5O3 and a molecular weight of 427.77 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
PubChem CID19503778
Molecular FormulaC17H13ClF3N5O3
Molecular Weight427.77 g/mol
Exact Mass427.07
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)c2c(C)nn(CC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c2n1
InChIInChI=1S/C17H13ClF3N5O3/c1-8-5-11(17(19,20)21)15-9(2)24-25(16(15)22-8)7-14(27)23-13-4-3-10(26(28)29)6-12(13)18/h3-6H,7H2,1-2H3,(H,23,27)
InChIKeyLMKMJPZBDPBPRM-UHFFFAOYSA-N
XLogP4.27
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.77
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503854
N-(5-chloro-2-pyridinyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503742
N-(2-chloro-4-nitrophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19501661
N-(3,5-dichloro-2-pyridinyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503741
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503736
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylphenyl)acetamide
CID 19503823
N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503995
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503718
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503944
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503986
N-butan-2-yl-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503831
N-[4-(difluoromethoxy)phenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503883

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19503778) is N-(2-chloro-4-nitrophenyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide is Cc1cc(C(F)(F)F)c2c(C)nn(CC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c2n1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The InChIKey is LMKMJPZBDPBPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O3/c1-8-5-11(17(19,20)21)15-9(2)24-25(16(15)22-8)7-14(27)23-13-4-3-10(26(28)29)6-12(13)18/h3-6H,7H2,1-2H3,(H,23,27).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
N-(2-chloro-4-nitrophenyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 427.77 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19503778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).