2,3,6-trichloro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide

C20H13Cl3N4O — CID 108730037

IUPAC2,3,6-trichloro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide
SMILESCc1nn(-c2ccccc2)c2ncc(NC(=O)c3c(Cl)ccc(Cl)c3Cl)cc12
InChIInChI=1S/C20H13Cl3N4O/c1-11-14-9-12(25-20(28)17-15(21)7-8-16(22)18(17)23)10-24-19(14)27(26-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,25,28)
InChIKeyYDKKQLHBPSSCHO-UHFFFAOYSA-N
MW431.71 g/mol
LogP5.94
Rot. Bonds3

About 2,3,6-trichloro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide

2,3,6-trichloro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide (PubChem CID 108730037) has the molecular formula C20H13Cl3N4O and a molecular weight of 431.71 g/mol. Its IUPAC name is 2,3,6-trichloro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide.

Molecular Properties

Compound Name2,3,6-trichloro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide
PubChem CID108730037
Molecular FormulaC20H13Cl3N4O
Molecular Weight431.71 g/mol
Exact Mass430.02
IUPAC Name2,3,6-trichloro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide
SMILESCc1nn(-c2ccccc2)c2ncc(NC(=O)c3c(Cl)ccc(Cl)c3Cl)cc12
InChIInChI=1S/C20H13Cl3N4O/c1-11-14-9-12(25-20(28)17-15(21)7-8-16(22)18(17)23)10-24-19(14)27(26-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,25,28)
InChIKeyYDKKQLHBPSSCHO-UHFFFAOYSA-N
XLogP5.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.71
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)urea
CID 139016323
4-fluoro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 108753718
5-methyl-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-1-phenylpyrazole-4-carboxamide
CID 108730123
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 134024964
N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
CID 139018825
2,4-dichloro-N-[2-[(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)amino]-2-oxoethyl]benzamide
CID 108753739
4-ethoxy-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 108753755
3-hydroxy-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)cyclobutane-1-carboxamide
CID 136587863
N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)octadecanamide
CID 108730069
2-cyclohexyl-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-1,3-dioxoisoindole-5-carboxamide
CID 108753753
4-hydroxy-1-(3-methylphenyl)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-6-oxopyridazine-3-carboxamide
CID 108809208
(2R,5R)-5-methyl-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)oxolane-2-carboxamide
CID 136587864

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trichloro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide?
The IUPAC name of 2,3,6-trichloro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide (CID 108730037) is 2,3,6-trichloro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide.
What is the SMILES notation for 2,3,6-trichloro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide?
The canonical SMILES for 2,3,6-trichloro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide is Cc1nn(-c2ccccc2)c2ncc(NC(=O)c3c(Cl)ccc(Cl)c3Cl)cc12.
What is the InChIKey of 2,3,6-trichloro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide?
The InChIKey is YDKKQLHBPSSCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3N4O/c1-11-14-9-12(25-20(28)17-15(21)7-8-16(22)18(17)23)10-24-19(14)27(26-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,25,28).
What are the key properties of 2,3,6-trichloro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide?
2,3,6-trichloro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide has a molecular weight of 431.71 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichloro-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)benzamide is sourced from PubChem (CID 108730037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).