1-[1-(cyclopropylmethyl)-3-[4-[3-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C25H28N4O2 — CID 121373011

IUPAC1-[1-(cyclopropylmethyl)-3-[4-[3-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cccc(CO)c4)cc3)nn2CC2CC2)C1
InChIInChI=1S/C25H28N4O2/c1-17(31)28-12-11-24-23(15-28)25(27-29(24)14-18-5-6-18)26-22-9-7-20(8-10-22)21-4-2-3-19(13-21)16-30/h2-4,7-10,13,18,30H,5-6,11-12,14-16H2,1H3,(H,26,27)
InChIKeyDKTLHUFQTMQEEB-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.10
Rot. Bonds6

About 1-[1-(cyclopropylmethyl)-3-[4-[3-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-(cyclopropylmethyl)-3-[4-[3-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373011) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-3-[4-[3-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-3-[4-[3-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121373011
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name1-[1-(cyclopropylmethyl)-3-[4-[3-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cccc(CO)c4)cc3)nn2CC2CC2)C1
InChIInChI=1S/C25H28N4O2/c1-17(31)28-12-11-24-23(15-28)25(27-29(24)14-18-5-6-18)26-22-9-7-20(8-10-22)21-4-2-3-19(13-21)16-30/h2-4,7-10,13,18,30H,5-6,11-12,14-16H2,1H3,(H,26,27)
InChIKeyDKTLHUFQTMQEEB-UHFFFAOYSA-N
XLogP4.10
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-3-[4-[3-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-(cyclopropylmethyl)-3-[4-[3-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373011) is 1-[1-(cyclopropylmethyl)-3-[4-[3-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-3-[4-[3-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-3-[4-[3-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cccc(CO)c4)cc3)nn2CC2CC2)C1.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-3-[4-[3-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is DKTLHUFQTMQEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-17(31)28-12-11-24-23(15-28)25(27-29(24)14-18-5-6-18)26-22-9-7-20(8-10-22)21-4-2-3-19(13-21)16-30/h2-4,7-10,13,18,30H,5-6,11-12,14-16H2,1H3,(H,26,27).
What are the key properties of 1-[1-(cyclopropylmethyl)-3-[4-[3-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-(cyclopropylmethyl)-3-[4-[3-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 416.53 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)-3-[4-[3-(hydroxymethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).