1-[(7S)-7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one

C20H27N3O2 — CID 97467885

IUPAC1-[(7S)-7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one
SMILESCCOC[C@@H]1c2c(cnn2C)CCN1C(=O)CCc1ccccc1C
InChIInChI=1S/C20H27N3O2/c1-4-25-14-18-20-17(13-21-22(20)3)11-12-23(18)19(24)10-9-16-8-6-5-7-15(16)2/h5-8,13,18H,4,9-12,14H2,1-3H3/t18-/m1/s1
InChIKeyLHXIPOJPJHZYCE-GOSISDBHSA-N
MW341.46 g/mol
LogP2.82
Rot. Bonds6

About 1-[(7S)-7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one

1-[(7S)-7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one (PubChem CID 97467885) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[(7S)-7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(7S)-7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one
PubChem CID97467885
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-[(7S)-7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one
SMILESCCOC[C@@H]1c2c(cnn2C)CCN1C(=O)CCc1ccccc1C
InChIInChI=1S/C20H27N3O2/c1-4-25-14-18-20-17(13-21-22(20)3)11-12-23(18)19(24)10-9-16-8-6-5-7-15(16)2/h5-8,13,18H,4,9-12,14H2,1-3H3/t18-/m1/s1
InChIKeyLHXIPOJPJHZYCE-GOSISDBHSA-N
XLogP2.82
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[(7S)-7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one (CID 97467885) is 1-[(7S)-7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[(7S)-7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[(7S)-7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one is CCOC[C@@H]1c2c(cnn2C)CCN1C(=O)CCc1ccccc1C.
What is the InChIKey of 1-[(7S)-7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one?
The InChIKey is LHXIPOJPJHZYCE-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-4-25-14-18-20-17(13-21-22(20)3)11-12-23(18)19(24)10-9-16-8-6-5-7-15(16)2/h5-8,13,18H,4,9-12,14H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[(7S)-7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one?
1-[(7S)-7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one has a molecular weight of 341.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 97467885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).