1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one

C20H27N3O2 — CID 50832657

IUPAC1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESCCCC(=O)N1CCc2c(c(COCc3ccc(C)cc3)nn2C)C1
InChIInChI=1S/C20H27N3O2/c1-4-5-20(24)23-11-10-19-17(12-23)18(21-22(19)3)14-25-13-16-8-6-15(2)7-9-16/h6-9H,4-5,10-14H2,1-3H3
InChIKeyMBNJNRDYTWCMPT-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.13
Rot. Bonds6

About 1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one

1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one (PubChem CID 50832657) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
PubChem CID50832657
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESCCCC(=O)N1CCc2c(c(COCc3ccc(C)cc3)nn2C)C1
InChIInChI=1S/C20H27N3O2/c1-4-5-20(24)23-11-10-19-17(12-23)18(21-22(19)3)14-25-13-16-8-6-15(2)7-9-16/h6-9H,4-5,10-14H2,1-3H3
InChIKeyMBNJNRDYTWCMPT-UHFFFAOYSA-N
XLogP3.13
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The IUPAC name of 1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one (CID 50832657) is 1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one.
What is the SMILES notation for 1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The canonical SMILES for 1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one is CCCC(=O)N1CCc2c(c(COCc3ccc(C)cc3)nn2C)C1.
What is the InChIKey of 1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The InChIKey is MBNJNRDYTWCMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-4-5-20(24)23-11-10-19-17(12-23)18(21-22(19)3)14-25-13-16-8-6-15(2)7-9-16/h6-9H,4-5,10-14H2,1-3H3.
What are the key properties of 1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one has a molecular weight of 341.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one is sourced from PubChem (CID 50832657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).