5-[4-(azetidin-1-ylmethyl)-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

C21H21FN6 — CID 134328096

IUPAC5-[4-(azetidin-1-ylmethyl)-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESCc1cc(CN2CCC2)cc(F)c1-c1cc2c(-c3cnn(C)c3)n[nH]c2cn1
InChIInChI=1S/C21H21FN6/c1-13-6-14(11-28-4-3-5-28)7-17(22)20(13)18-8-16-19(10-23-18)25-26-21(16)15-9-24-27(2)12-15/h6-10,12H,3-5,11H2,1-2H3,(H,25,26)
InChIKeyDWZVSFJBZRFDFR-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.68
Rot. Bonds4

About 5-[4-(azetidin-1-ylmethyl)-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

5-[4-(azetidin-1-ylmethyl)-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 134328096) has the molecular formula C21H21FN6 and a molecular weight of 376.44 g/mol. Its IUPAC name is 5-[4-(azetidin-1-ylmethyl)-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-[4-(azetidin-1-ylmethyl)-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
PubChem CID134328096
Molecular FormulaC21H21FN6
Molecular Weight376.44 g/mol
Exact Mass376.18
IUPAC Name5-[4-(azetidin-1-ylmethyl)-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESCc1cc(CN2CCC2)cc(F)c1-c1cc2c(-c3cnn(C)c3)n[nH]c2cn1
InChIInChI=1S/C21H21FN6/c1-13-6-14(11-28-4-3-5-28)7-17(22)20(13)18-8-16-19(10-23-18)25-26-21(16)15-9-24-27(2)12-15/h6-10,12H,3-5,11H2,1-2H3,(H,25,26)
InChIKeyDWZVSFJBZRFDFR-UHFFFAOYSA-N
XLogP3.68
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(azetidin-1-ylmethyl)-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-[4-(azetidin-1-ylmethyl)-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (CID 134328096) is 5-[4-(azetidin-1-ylmethyl)-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-[4-(azetidin-1-ylmethyl)-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-[4-(azetidin-1-ylmethyl)-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is Cc1cc(CN2CCC2)cc(F)c1-c1cc2c(-c3cnn(C)c3)n[nH]c2cn1.
What is the InChIKey of 5-[4-(azetidin-1-ylmethyl)-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is DWZVSFJBZRFDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6/c1-13-6-14(11-28-4-3-5-28)7-17(22)20(13)18-8-16-19(10-23-18)25-26-21(16)15-9-24-27(2)12-15/h6-10,12H,3-5,11H2,1-2H3,(H,25,26).
What are the key properties of 5-[4-(azetidin-1-ylmethyl)-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
5-[4-(azetidin-1-ylmethyl)-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 376.44 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azetidin-1-ylmethyl)-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 134328096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).