3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzonitrile

C26H29N7O — CID 138715670

IUPAC3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzonitrile
SMILESCCNc1cc2c(cn1)c(-c1cnn(C)c1)nn2C1CCC(Oc2cccc(C#N)c2C)CC1
InChIInChI=1S/C26H29N7O/c1-4-28-25-12-23-22(15-29-25)26(19-14-30-32(3)16-19)31-33(23)20-8-10-21(11-9-20)34-24-7-5-6-18(13-27)17(24)2/h5-7,12,14-16,20-21H,4,8-11H2,1-3H3,(H,28,29)
InChIKeyZHYGRWXACWMWRK-UHFFFAOYSA-N
MW455.57 g/mol
LogP5.01
Rot. Bonds6

About 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzonitrile

3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzonitrile (PubChem CID 138715670) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzonitrile
PubChem CID138715670
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzonitrile
SMILESCCNc1cc2c(cn1)c(-c1cnn(C)c1)nn2C1CCC(Oc2cccc(C#N)c2C)CC1
InChIInChI=1S/C26H29N7O/c1-4-28-25-12-23-22(15-29-25)26(19-14-30-32(3)16-19)31-33(23)20-8-10-21(11-9-20)34-24-7-5-6-18(13-27)17(24)2/h5-7,12,14-16,20-21H,4,8-11H2,1-3H3,(H,28,29)
InChIKeyZHYGRWXACWMWRK-UHFFFAOYSA-N
XLogP5.01
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzonitrile?
The IUPAC name of 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzonitrile (CID 138715670) is 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzonitrile.
What is the SMILES notation for 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzonitrile?
The canonical SMILES for 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzonitrile is CCNc1cc2c(cn1)c(-c1cnn(C)c1)nn2C1CCC(Oc2cccc(C#N)c2C)CC1.
What is the InChIKey of 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzonitrile?
The InChIKey is ZHYGRWXACWMWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O/c1-4-28-25-12-23-22(15-29-25)26(19-14-30-32(3)16-19)31-33(23)20-8-10-21(11-9-20)34-24-7-5-6-18(13-27)17(24)2/h5-7,12,14-16,20-21H,4,8-11H2,1-3H3,(H,28,29).
What are the key properties of 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzonitrile?
3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzonitrile has a molecular weight of 455.57 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzonitrile is sourced from PubChem (CID 138715670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).