4-[3-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]pyrazolidin-4-yl]oxybenzonitrile

C20H24N6O2 — CID 139208412

IUPAC4-[3-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]pyrazolidin-4-yl]oxybenzonitrile
SMILESCn1cc(C(=O)N2CCCC(C3NNCC3Oc3ccc(C#N)cc3)C2)cn1
InChIInChI=1S/C20H24N6O2/c1-25-12-16(10-23-25)20(27)26-8-2-3-15(13-26)19-18(11-22-24-19)28-17-6-4-14(9-21)5-7-17/h4-7,10,12,15,18-19,22,24H,2-3,8,11,13H2,1H3
InChIKeyRGDRAVSVKDKIGR-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.07
Rot. Bonds4

About 4-[3-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]pyrazolidin-4-yl]oxybenzonitrile

4-[3-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]pyrazolidin-4-yl]oxybenzonitrile (PubChem CID 139208412) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[3-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]pyrazolidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[3-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]pyrazolidin-4-yl]oxybenzonitrile
PubChem CID139208412
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name4-[3-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]pyrazolidin-4-yl]oxybenzonitrile
SMILESCn1cc(C(=O)N2CCCC(C3NNCC3Oc3ccc(C#N)cc3)C2)cn1
InChIInChI=1S/C20H24N6O2/c1-25-12-16(10-23-25)20(27)26-8-2-3-15(13-26)19-18(11-22-24-19)28-17-6-4-14(9-21)5-7-17/h4-7,10,12,15,18-19,22,24H,2-3,8,11,13H2,1H3
InChIKeyRGDRAVSVKDKIGR-UHFFFAOYSA-N
XLogP1.07
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]pyrazolidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[3-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]pyrazolidin-4-yl]oxybenzonitrile (CID 139208412) is 4-[3-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]pyrazolidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[3-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]pyrazolidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[3-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]pyrazolidin-4-yl]oxybenzonitrile is Cn1cc(C(=O)N2CCCC(C3NNCC3Oc3ccc(C#N)cc3)C2)cn1.
What is the InChIKey of 4-[3-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]pyrazolidin-4-yl]oxybenzonitrile?
The InChIKey is RGDRAVSVKDKIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-25-12-16(10-23-25)20(27)26-8-2-3-15(13-26)19-18(11-22-24-19)28-17-6-4-14(9-21)5-7-17/h4-7,10,12,15,18-19,22,24H,2-3,8,11,13H2,1H3.
What are the key properties of 4-[3-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]pyrazolidin-4-yl]oxybenzonitrile?
4-[3-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]pyrazolidin-4-yl]oxybenzonitrile has a molecular weight of 380.45 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]pyrazolidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 139208412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).