4-[3-[3-[(1-methylpyrazol-4-yl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile

C21H21N5O2 — CID 139208407

IUPAC4-[3-[3-[(1-methylpyrazol-4-yl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile
SMILESCn1cc(COc2cccc(C3NNCC3Oc3ccc(C#N)cc3)c2)cn1
InChIInChI=1S/C21H21N5O2/c1-26-13-16(11-24-26)14-27-19-4-2-3-17(9-19)21-20(12-23-25-21)28-18-7-5-15(10-22)6-8-18/h2-9,11,13,20-21,23,25H,12,14H2,1H3
InChIKeyAHZPVWHPVGBPNU-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.47
Rot. Bonds6

About 4-[3-[3-[(1-methylpyrazol-4-yl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile

4-[3-[3-[(1-methylpyrazol-4-yl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile (PubChem CID 139208407) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[3-[3-[(1-methylpyrazol-4-yl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[3-[3-[(1-methylpyrazol-4-yl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile
PubChem CID139208407
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name4-[3-[3-[(1-methylpyrazol-4-yl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile
SMILESCn1cc(COc2cccc(C3NNCC3Oc3ccc(C#N)cc3)c2)cn1
InChIInChI=1S/C21H21N5O2/c1-26-13-16(11-24-26)14-27-19-4-2-3-17(9-19)21-20(12-23-25-21)28-18-7-5-15(10-22)6-8-18/h2-9,11,13,20-21,23,25H,12,14H2,1H3
InChIKeyAHZPVWHPVGBPNU-UHFFFAOYSA-N
XLogP2.47
TPSA84.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(1-methylpyrazol-4-yl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[3-[3-[(1-methylpyrazol-4-yl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile (CID 139208407) is 4-[3-[3-[(1-methylpyrazol-4-yl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[3-[3-[(1-methylpyrazol-4-yl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[3-[3-[(1-methylpyrazol-4-yl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile is Cn1cc(COc2cccc(C3NNCC3Oc3ccc(C#N)cc3)c2)cn1.
What is the InChIKey of 4-[3-[3-[(1-methylpyrazol-4-yl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile?
The InChIKey is AHZPVWHPVGBPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-26-13-16(11-24-26)14-27-19-4-2-3-17(9-19)21-20(12-23-25-21)28-18-7-5-15(10-22)6-8-18/h2-9,11,13,20-21,23,25H,12,14H2,1H3.
What are the key properties of 4-[3-[3-[(1-methylpyrazol-4-yl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile?
4-[3-[3-[(1-methylpyrazol-4-yl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile has a molecular weight of 375.43 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(1-methylpyrazol-4-yl)methoxy]phenyl]pyrazolidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 139208407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).