4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-b]pyridin-5-ol

C22H19FN6O — CID 137161462

IUPAC4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCn1cc(Cn2cc3nccc(-c4cn(C)nc4-c4ccc(F)cc4)c3c2O)cn1
InChIInChI=1S/C22H19FN6O/c1-27-10-14(9-25-27)11-29-13-19-20(22(29)30)17(7-8-24-19)18-12-28(2)26-21(18)15-3-5-16(23)6-4-15/h3-10,12-13,30H,11H2,1-2H3
InChIKeyNEAKXZGBENQNIX-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.73
Rot. Bonds4

About 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-b]pyridin-5-ol

4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137161462) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137161462
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC Name4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCn1cc(Cn2cc3nccc(-c4cn(C)nc4-c4ccc(F)cc4)c3c2O)cn1
InChIInChI=1S/C22H19FN6O/c1-27-10-14(9-25-27)11-29-13-19-20(22(29)30)17(7-8-24-19)18-12-28(2)26-21(18)15-3-5-16(23)6-4-15/h3-10,12-13,30H,11H2,1-2H3
InChIKeyNEAKXZGBENQNIX-UHFFFAOYSA-N
XLogP3.73
TPSA73.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(6-methyl-3-pyridinyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
CID 137028714
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 57382334
1-[2-(4-fluorophenyl)-3-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 59321981
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-methylpyridine
CID 155401195
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-(pyridin-3-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 57379610
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(6-methyl-3-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 57379612
[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]methanamine
CID 73293375
9-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepin-4-ium
CID 78225541
3-[4-[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]oxetan-3-ol
CID 162760935
1-[8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-N-methylmethanamine
CID 167125909
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine
CID 90465127
N-[[8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]acetamide
CID 167125860

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-b]pyridin-5-ol (CID 137161462) is 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-b]pyridin-5-ol is Cn1cc(Cn2cc3nccc(-c4cn(C)nc4-c4ccc(F)cc4)c3c2O)cn1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is NEAKXZGBENQNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O/c1-27-10-14(9-25-27)11-29-13-19-20(22(29)30)17(7-8-24-19)18-12-28(2)26-21(18)15-3-5-16(23)6-4-15/h3-10,12-13,30H,11H2,1-2H3.
What are the key properties of 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 402.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137161462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).