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

C26H30N4O2 — CID 121373777

IUPAC1-[1-(cyclopropylmethyl)-3-[4-[3-(1-hydroxyethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cccc(C(C)O)c4)cc3)nn2CC2CC2)C1
InChIInChI=1S/C26H30N4O2/c1-17(31)21-4-3-5-22(14-21)20-8-10-23(11-9-20)27-26-24-16-29(18(2)32)13-12-25(24)30(28-26)15-19-6-7-19/h3-5,8-11,14,17,19,31H,6-7,12-13,15-16H2,1-2H3,(H,27,28)
InChIKeyUJONAYBJVQKMSL-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.66
Rot. Bonds6

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

1-[1-(cyclopropylmethyl)-3-[4-[3-(1-hydroxyethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373777) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-3-[4-[3-(1-hydroxyethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-3-[4-[3-(1-hydroxyethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121373777
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name1-[1-(cyclopropylmethyl)-3-[4-[3-(1-hydroxyethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cccc(C(C)O)c4)cc3)nn2CC2CC2)C1
InChIInChI=1S/C26H30N4O2/c1-17(31)21-4-3-5-22(14-21)20-8-10-23(11-9-20)27-26-24-16-29(18(2)32)13-12-25(24)30(28-26)15-19-6-7-19/h3-5,8-11,14,17,19,31H,6-7,12-13,15-16H2,1-2H3,(H,27,28)
InChIKeyUJONAYBJVQKMSL-UHFFFAOYSA-N
XLogP4.66
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.66
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-(1-hydroxyethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-(cyclopropylmethyl)-3-[4-[3-(1-hydroxyethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373777) is 1-[1-(cyclopropylmethyl)-3-[4-[3-(1-hydroxyethyl)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-(1-hydroxyethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-3-[4-[3-(1-hydroxyethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cccc(C(C)O)c4)cc3)nn2CC2CC2)C1.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-3-[4-[3-(1-hydroxyethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is UJONAYBJVQKMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-17(31)21-4-3-5-22(14-21)20-8-10-23(11-9-20)27-26-24-16-29(18(2)32)13-12-25(24)30(28-26)15-19-6-7-19/h3-5,8-11,14,17,19,31H,6-7,12-13,15-16H2,1-2H3,(H,27,28).
What are the key properties of 1-[1-(cyclopropylmethyl)-3-[4-[3-(1-hydroxyethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-(cyclopropylmethyl)-3-[4-[3-(1-hydroxyethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 430.55 g/mol, XLogP of 4.66, 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-(1-hydroxyethyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).