4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one

C21H27N5O2 — CID 123282918

IUPAC4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCC(Oc1cc(-c2cnn(C(C)(C)C)c2)cc2ncn(C)c12)C1CNC(=O)C1
InChIInChI=1S/C21H27N5O2/c1-13(15-8-19(27)22-9-15)28-18-7-14(6-17-20(18)25(5)12-23-17)16-10-24-26(11-16)21(2,3)4/h6-7,10-13,15H,8-9H2,1-5H3,(H,22,27)
InChIKeyKSZAIPSQJXGBNH-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.10
Rot. Bonds4

About 4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one

4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 123282918) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID123282918
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCC(Oc1cc(-c2cnn(C(C)(C)C)c2)cc2ncn(C)c12)C1CNC(=O)C1
InChIInChI=1S/C21H27N5O2/c1-13(15-8-19(27)22-9-15)28-18-7-14(6-17-20(18)25(5)12-23-17)16-10-24-26(11-16)21(2,3)4/h6-7,10-13,15H,8-9H2,1-5H3,(H,22,27)
InChIKeyKSZAIPSQJXGBNH-UHFFFAOYSA-N
XLogP3.10
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 123282918) is 4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one is CC(Oc1cc(-c2cnn(C(C)(C)C)c2)cc2ncn(C)c12)C1CNC(=O)C1.
What is the InChIKey of 4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is KSZAIPSQJXGBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-13(15-8-19(27)22-9-15)28-18-7-14(6-17-20(18)25(5)12-23-17)16-10-24-26(11-16)21(2,3)4/h6-7,10-13,15H,8-9H2,1-5H3,(H,22,27).
What are the key properties of 4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one?
4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 381.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 123282918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).