4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine

C16H16N6O — CID 140761607

IUPAC4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine
SMILES[C-]#[N+]c1cnc2[nH]cc(-c3cnn(C)c3)c2c1N1CCOCC1
InChIInChI=1S/C16H16N6O/c1-17-13-9-19-16-14(15(13)22-3-5-23-6-4-22)12(8-18-16)11-7-20-21(2)10-11/h7-10H,3-6H2,2H3,(H,18,19)
InChIKeyIBUBWJWALOPGNX-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.35
Rot. Bonds2

About 4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine

4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine (PubChem CID 140761607) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is 4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine.

Molecular Properties

Compound Name4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine
PubChem CID140761607
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine
SMILES[C-]#[N+]c1cnc2[nH]cc(-c3cnn(C)c3)c2c1N1CCOCC1
InChIInChI=1S/C16H16N6O/c1-17-13-9-19-16-14(15(13)22-3-5-23-6-4-22)12(8-18-16)11-7-20-21(2)10-11/h7-10H,3-6H2,2H3,(H,18,19)
InChIKeyIBUBWJWALOPGNX-UHFFFAOYSA-N
XLogP2.35
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine with MolForge

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Related Compounds

4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine
CID 140761605
4-[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 72706837
4-(3,6-dihydro-2H-pyran-4-yl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 118190179
4-(3,3-difluoropyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 118190112
4-[(3S)-3-ethylpiperidin-1-yl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 167612656
5-(cyclopenten-1-yl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 59238861
2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
CID 146274382
1-methyl-4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2-carboxamide
CID 118190053
4-[5-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazol-2-yl]morpholine
CID 170063141
5-(1-methylpyrazol-4-yl)-1H-pyrimidine-6-thione
CID 106515837
5-(4-ethenylcyclohexyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 147382339
4-[4-ethyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholine
CID 39756782

Frequently Asked Questions

What is the IUPAC name of 4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine?
The IUPAC name of 4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine (CID 140761607) is 4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine.
What is the SMILES notation for 4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine?
The canonical SMILES for 4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine is [C-]#[N+]c1cnc2[nH]cc(-c3cnn(C)c3)c2c1N1CCOCC1.
What is the InChIKey of 4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine?
The InChIKey is IBUBWJWALOPGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c1-17-13-9-19-16-14(15(13)22-3-5-23-6-4-22)12(8-18-16)11-7-20-21(2)10-11/h7-10H,3-6H2,2H3,(H,18,19).
What are the key properties of 4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine?
4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine has a molecular weight of 308.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine is sourced from PubChem (CID 140761607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).