1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C21H23N5O — CID 121372877

IUPAC1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2Cc2cccnc2)C1
InChIInChI=1S/C21H23N5O/c1-15-5-3-7-18(11-15)23-21-19-14-25(16(2)27)10-8-20(19)26(24-21)13-17-6-4-9-22-12-17/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H,23,24)
InChIKeyIMLLQTJDJJVPOT-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.28
Rot. Bonds4

About 1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121372877) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121372877
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2Cc2cccnc2)C1
InChIInChI=1S/C21H23N5O/c1-15-5-3-7-18(11-15)23-21-19-14-25(16(2)27)10-8-20(19)26(24-21)13-17-6-4-9-22-12-17/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H,23,24)
InChIKeyIMLLQTJDJJVPOT-UHFFFAOYSA-N
XLogP3.28
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121372877) is 1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2Cc2cccnc2)C1.
What is the InChIKey of 1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is IMLLQTJDJJVPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-15-5-3-7-18(11-15)23-21-19-14-25(16(2)27)10-8-20(19)26(24-21)13-17-6-4-9-22-12-17/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H,23,24).
What are the key properties of 1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 361.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylanilino)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121372877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).