4-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]oxybenzonitrile

C24H24N6O — CID 118688024

IUPAC4-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]oxybenzonitrile
SMILESCC1(C)CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1Oc1ccc(C#N)cc1
InChIInChI=1S/C24H24N6O/c1-24(2)10-18(16-30(24)31-22-6-3-17(11-25)4-7-22)15-29-23-8-5-19(9-20(23)14-28-29)21-12-26-27-13-21/h3-9,12-14,18H,10,15-16H2,1-2H3,(H,26,27)
InChIKeyZAQCQGSFSYGWDJ-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.39
Rot. Bonds5

About 4-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]oxybenzonitrile

4-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]oxybenzonitrile (PubChem CID 118688024) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 4-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]oxybenzonitrile
PubChem CID118688024
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name4-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]oxybenzonitrile
SMILESCC1(C)CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1Oc1ccc(C#N)cc1
InChIInChI=1S/C24H24N6O/c1-24(2)10-18(16-30(24)31-22-6-3-17(11-25)4-7-22)15-29-23-8-5-19(9-20(23)14-28-29)21-12-26-27-13-21/h3-9,12-14,18H,10,15-16H2,1-2H3,(H,26,27)
InChIKeyZAQCQGSFSYGWDJ-UHFFFAOYSA-N
XLogP4.39
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]oxybenzonitrile?
The IUPAC name of 4-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]oxybenzonitrile (CID 118688024) is 4-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]oxybenzonitrile.
What is the SMILES notation for 4-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]oxybenzonitrile?
The canonical SMILES for 4-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]oxybenzonitrile is CC1(C)CC(Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1Oc1ccc(C#N)cc1.
What is the InChIKey of 4-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]oxybenzonitrile?
The InChIKey is ZAQCQGSFSYGWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-24(2)10-18(16-30(24)31-22-6-3-17(11-25)4-7-22)15-29-23-8-5-19(9-20(23)14-28-29)21-12-26-27-13-21/h3-9,12-14,18H,10,15-16H2,1-2H3,(H,26,27).
What are the key properties of 4-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]oxybenzonitrile?
4-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]oxybenzonitrile has a molecular weight of 412.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]oxybenzonitrile is sourced from PubChem (CID 118688024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).