N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide

C23H22ClF3N6O — CID 19503944

IUPACN-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)c2c(C)nn(CC(=O)Nc3c(C)nn(Cc4cccc(Cl)c4)c3C)c2n1
InChIInChI=1S/C23H22ClF3N6O/c1-12-8-18(23(25,26)27)20-13(2)30-33(22(20)28-12)11-19(34)29-21-14(3)31-32(15(21)4)10-16-6-5-7-17(24)9-16/h5-9H,10-11H2,1-4H3,(H,29,34)
InChIKeyXRDUTHGEEUBTII-UHFFFAOYSA-N
MW490.92 g/mol
LogP5.22
Rot. Bonds5

About N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19503944) has the molecular formula C23H22ClF3N6O and a molecular weight of 490.92 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
PubChem CID19503944
Molecular FormulaC23H22ClF3N6O
Molecular Weight490.92 g/mol
Exact Mass490.15
IUPAC NameN-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)c2c(C)nn(CC(=O)Nc3c(C)nn(Cc4cccc(Cl)c4)c3C)c2n1
InChIInChI=1S/C23H22ClF3N6O/c1-12-8-18(23(25,26)27)20-13(2)30-33(22(20)28-12)11-19(34)29-21-14(3)31-32(15(21)4)10-16-6-5-7-17(24)9-16/h5-9H,10-11H2,1-4H3,(H,29,34)
InChIKeyXRDUTHGEEUBTII-UHFFFAOYSA-N
XLogP5.22
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.92
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503785
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19499378
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19521990
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 19503993
N-(5-chloro-2-pyridinyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503742
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19525315
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524404
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19525621
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503718
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylphenyl)acetamide
CID 19503823
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19497381

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The IUPAC name of 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) is N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-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)Nc3c(C)nn(Cc4cccc(Cl)c4)c3C)c2n1.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
The InChIKey is XRDUTHGEEUBTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O/c1-12-8-18(23(25,26)27)20-13(2)30-33(22(20)28-12)11-19(34)29-21-14(3)31-32(15(21)4)10-16-6-5-7-17(24)9-16/h5-9H,10-11H2,1-4H3,(H,29,34).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 490.92 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19503944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).