5-(4-methoxy-1-methylpyrazol-3-yl)-1-methylpyrrolo[2,3-b]pyridine;prop-1-ene;hydrate

C16H22N4O2 — CID 144908823

IUPAC5-(4-methoxy-1-methylpyrazol-3-yl)-1-methylpyrrolo[2,3-b]pyridine;prop-1-ene;hydrate
SMILESC=CC.COc1cn(C)nc1-c1cnc2c(ccn2C)c1.O
InChIInChI=1S/C13H14N4O.C3H6.H2O/c1-16-5-4-9-6-10(7-14-13(9)16)12-11(18-3)8-17(2)15-12;1-3-2;/h4-8H,1-3H3;3H,1H2,2H3;1H2
InChIKeyJWSBLFGAJYDZRN-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.35
Rot. Bonds2

About 5-(4-methoxy-1-methylpyrazol-3-yl)-1-methylpyrrolo[2,3-b]pyridine;prop-1-ene;hydrate

5-(4-methoxy-1-methylpyrazol-3-yl)-1-methylpyrrolo[2,3-b]pyridine;prop-1-ene;hydrate (PubChem CID 144908823) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 5-(4-methoxy-1-methylpyrazol-3-yl)-1-methylpyrrolo[2,3-b]pyridine;prop-1-ene;hydrate.

Molecular Properties

Compound Name5-(4-methoxy-1-methylpyrazol-3-yl)-1-methylpyrrolo[2,3-b]pyridine;prop-1-ene;hydrate
PubChem CID144908823
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name5-(4-methoxy-1-methylpyrazol-3-yl)-1-methylpyrrolo[2,3-b]pyridine;prop-1-ene;hydrate
SMILESC=CC.COc1cn(C)nc1-c1cnc2c(ccn2C)c1.O
InChIInChI=1S/C13H14N4O.C3H6.H2O/c1-16-5-4-9-6-10(7-14-13(9)16)12-11(18-3)8-17(2)15-12;1-3-2;/h4-8H,1-3H3;3H,1H2,2H3;1H2
InChIKeyJWSBLFGAJYDZRN-UHFFFAOYSA-N
XLogP2.35
TPSA76.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-1-methylpyrazol-3-yl)-1-methylpyrrolo[2,3-b]pyridine;prop-1-ene;hydrate?
The IUPAC name of 5-(4-methoxy-1-methylpyrazol-3-yl)-1-methylpyrrolo[2,3-b]pyridine;prop-1-ene;hydrate (CID 144908823) is 5-(4-methoxy-1-methylpyrazol-3-yl)-1-methylpyrrolo[2,3-b]pyridine;prop-1-ene;hydrate.
What is the SMILES notation for 5-(4-methoxy-1-methylpyrazol-3-yl)-1-methylpyrrolo[2,3-b]pyridine;prop-1-ene;hydrate?
The canonical SMILES for 5-(4-methoxy-1-methylpyrazol-3-yl)-1-methylpyrrolo[2,3-b]pyridine;prop-1-ene;hydrate is C=CC.COc1cn(C)nc1-c1cnc2c(ccn2C)c1.O.
What is the InChIKey of 5-(4-methoxy-1-methylpyrazol-3-yl)-1-methylpyrrolo[2,3-b]pyridine;prop-1-ene;hydrate?
The InChIKey is JWSBLFGAJYDZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O.C3H6.H2O/c1-16-5-4-9-6-10(7-14-13(9)16)12-11(18-3)8-17(2)15-12;1-3-2;/h4-8H,1-3H3;3H,1H2,2H3;1H2.
What are the key properties of 5-(4-methoxy-1-methylpyrazol-3-yl)-1-methylpyrrolo[2,3-b]pyridine;prop-1-ene;hydrate?
5-(4-methoxy-1-methylpyrazol-3-yl)-1-methylpyrrolo[2,3-b]pyridine;prop-1-ene;hydrate has a molecular weight of 302.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-1-methylpyrazol-3-yl)-1-methylpyrrolo[2,3-b]pyridine;prop-1-ene;hydrate is sourced from PubChem (CID 144908823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).