4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide

C20H14ClN5O3 — CID 7626693

IUPAC4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(Cl)c12
InChIInChI=1S/C20H14ClN5O3/c1-12-17-18(21)16(20(27)23-13-7-9-15(10-8-13)26(28)29)11-22-19(17)25(24-12)14-5-3-2-4-6-14/h2-11H,1H3,(H,23,27)
InChIKeyATEMOKQAPYPXQY-UHFFFAOYSA-N
MW407.82 g/mol
LogP4.54
Rot. Bonds4

About 4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 7626693) has the molecular formula C20H14ClN5O3 and a molecular weight of 407.82 g/mol. Its IUPAC name is 4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID7626693
Molecular FormulaC20H14ClN5O3
Molecular Weight407.82 g/mol
Exact Mass407.08
IUPAC Name4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(Cl)c12
InChIInChI=1S/C20H14ClN5O3/c1-12-17-18(21)16(20(27)23-13-7-9-15(10-8-13)26(28)29)11-22-19(17)25(24-12)14-5-3-2-4-6-14/h2-11H,1H3,(H,23,27)
InChIKeyATEMOKQAPYPXQY-UHFFFAOYSA-N
XLogP4.54
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 54.54
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

4-chloro-3-methyl-N-(2-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626691
4-chloro-N-(4-ethylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7423455
4-chloro-N,1-bis(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 122458784
4-chloro-N-(3-chloro-4-methylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626738
4-chloro-N-(2-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7423439
4-chloro-N-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122457031
4-chloro-3-methyl-1-phenyl-N-(1-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 43996622
4-chloro-3-methyl-N-(2-methylphenyl)-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7627315
4-chloro-3-methyl-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626606
1-benzyl-4-chloro-3-methyl-N-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253078
N-[(2R)-butan-2-yl]-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626608
4-chloro-N-(3,4-difluorophenyl)-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7627274

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 7626693) is 4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is ATEMOKQAPYPXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O3/c1-12-17-18(21)16(20(27)23-13-7-9-15(10-8-13)26(28)29)11-22-19(17)25(24-12)14-5-3-2-4-6-14/h2-11H,1H3,(H,23,27).
What are the key properties of 4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 407.82 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-N-(4-nitrophenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 7626693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).