5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine

C20H15N5O3 — CID 90716088

IUPAC5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1C(c2ccc(OC)cc2)=Nc2[nH]ncc2C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15N5O3/c1-21-19-17(14-5-3-4-6-16(14)25(26)27)15-11-22-24-20(15)23-18(19)12-7-9-13(28-2)10-8-12/h3-11,17,19H,2H3,(H,22,24)
InChIKeyCNTLQCZTWCVJOF-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.88
Rot. Bonds4

About 5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine

5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 90716088) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is 5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
PubChem CID90716088
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Name5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1C(c2ccc(OC)cc2)=Nc2[nH]ncc2C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15N5O3/c1-21-19-17(14-5-3-4-6-16(14)25(26)27)15-11-22-24-20(15)23-18(19)12-7-9-13(28-2)10-8-12/h3-11,17,19H,2H3,(H,22,24)
InChIKeyCNTLQCZTWCVJOF-UHFFFAOYSA-N
XLogP3.88
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90999871
(4R)-3-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
CID 7306103
3-(4-methoxyphenyl)-5-(2-nitrophenyl)-1H-pyrazole
CID 71743082
(4R)-6-amino-3-(4-methoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1287442
4-(2-chlorophenyl)-6-cyclopentyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 91448644
4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 90980914
5-isocyano-4-(6-methyl-2-pyridinyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 91424024
5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 102564237
(3aR,4S,9bR)-8-methoxy-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677993
(2S)-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 35957655
1-[2-(4-methoxyphenyl)ethenyl]-2-nitrobenzene
CID 73187719
(8R)-10-(4-methoxyphenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076082

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (CID 90716088) is 5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is [C-]#[N+]C1C(c2ccc(OC)cc2)=Nc2[nH]ncc2C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is CNTLQCZTWCVJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-21-19-17(14-5-3-4-6-16(14)25(26)27)15-11-22-24-20(15)23-18(19)12-7-9-13(28-2)10-8-12/h3-11,17,19H,2H3,(H,22,24).
What are the key properties of 5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 373.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 90716088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).