3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

C17H22FN5 — CID 123133016

IUPAC3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCc1ccc(F)c(C2NNC3CNC(c4cnn(C)c4)CC32)c1
InChIInChI=1S/C17H22FN5/c1-10-3-4-14(18)12(5-10)17-13-6-15(11-7-20-23(2)9-11)19-8-16(13)21-22-17/h3-5,7,9,13,15-17,19,21-22H,6,8H2,1-2H3
InChIKeyMIWDNLXOYHRCMT-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.74
Rot. Bonds2

About 3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 123133016) has the molecular formula C17H22FN5 and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID123133016
Molecular FormulaC17H22FN5
Molecular Weight315.40 g/mol
Exact Mass315.19
IUPAC Name3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCc1ccc(F)c(C2NNC3CNC(c4cnn(C)c4)CC32)c1
InChIInChI=1S/C17H22FN5/c1-10-3-4-14(18)12(5-10)17-13-6-15(11-7-20-23(2)9-11)19-8-16(13)21-22-17/h3-5,7,9,13,15-17,19,21-22H,6,8H2,1-2H3
InChIKeyMIWDNLXOYHRCMT-UHFFFAOYSA-N
XLogP1.74
TPSA53.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 123133016) is 3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is Cc1ccc(F)c(C2NNC3CNC(c4cnn(C)c4)CC32)c1.
What is the InChIKey of 3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is MIWDNLXOYHRCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5/c1-10-3-4-14(18)12(5-10)17-13-6-15(11-7-20-23(2)9-11)19-8-16(13)21-22-17/h3-5,7,9,13,15-17,19,21-22H,6,8H2,1-2H3.
What are the key properties of 3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 315.40 g/mol, XLogP of 1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-methylphenyl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 123133016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).