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

C27H32N4O2 — CID 121373151

IUPAC1-[1-(cyclopropylmethyl)-3-[3-[3-(1-hydroxypropyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCCC(O)c1cccc(-c2cccc(Nc3nn(CC4CC4)c4c3CN(C(C)=O)CC4)c2)c1
InChIInChI=1S/C27H32N4O2/c1-3-26(33)22-8-4-6-20(14-22)21-7-5-9-23(15-21)28-27-24-17-30(18(2)32)13-12-25(24)31(29-27)16-19-10-11-19/h4-9,14-15,19,26,33H,3,10-13,16-17H2,1-2H3,(H,28,29)
InChIKeyCOHJFFNOXQFYOA-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.05
Rot. Bonds7

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

1-[1-(cyclopropylmethyl)-3-[3-[3-(1-hydroxypropyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373151) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-3-[3-[3-(1-hydroxypropyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-3-[3-[3-(1-hydroxypropyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121373151
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name1-[1-(cyclopropylmethyl)-3-[3-[3-(1-hydroxypropyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCCC(O)c1cccc(-c2cccc(Nc3nn(CC4CC4)c4c3CN(C(C)=O)CC4)c2)c1
InChIInChI=1S/C27H32N4O2/c1-3-26(33)22-8-4-6-20(14-22)21-7-5-9-23(15-21)28-27-24-17-30(18(2)32)13-12-25(24)31(29-27)16-19-10-11-19/h4-9,14-15,19,26,33H,3,10-13,16-17H2,1-2H3,(H,28,29)
InChIKeyCOHJFFNOXQFYOA-UHFFFAOYSA-N
XLogP5.05
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.05
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-[3-[3-(1-hydroxypropyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-(cyclopropylmethyl)-3-[3-[3-(1-hydroxypropyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373151) is 1-[1-(cyclopropylmethyl)-3-[3-[3-(1-hydroxypropyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-3-[3-[3-(1-hydroxypropyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-3-[3-[3-(1-hydroxypropyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CCC(O)c1cccc(-c2cccc(Nc3nn(CC4CC4)c4c3CN(C(C)=O)CC4)c2)c1.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-3-[3-[3-(1-hydroxypropyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is COHJFFNOXQFYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-3-26(33)22-8-4-6-20(14-22)21-7-5-9-23(15-21)28-27-24-17-30(18(2)32)13-12-25(24)31(29-27)16-19-10-11-19/h4-9,14-15,19,26,33H,3,10-13,16-17H2,1-2H3,(H,28,29).
What are the key properties of 1-[1-(cyclopropylmethyl)-3-[3-[3-(1-hydroxypropyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-(cyclopropylmethyl)-3-[3-[3-(1-hydroxypropyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 444.58 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)-3-[3-[3-(1-hydroxypropyl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).