2-[3-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazole

C20H26N4O — CID 56780722

IUPAC2-[3-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazole
SMILESCc1nn(C)c(C)c1C1CCCN1CCCc1nc2ccccc2o1
InChIInChI=1S/C20H26N4O/c1-14-20(15(2)23(3)22-14)17-9-6-12-24(17)13-7-11-19-21-16-8-4-5-10-18(16)25-19/h4-5,8,10,17H,6-7,9,11-13H2,1-3H3
InChIKeyXZCHLBDUBZQSTI-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.95
Rot. Bonds5

About 2-[3-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazole

2-[3-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazole (PubChem CID 56780722) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-[3-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazole
PubChem CID56780722
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name2-[3-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazole
SMILESCc1nn(C)c(C)c1C1CCCN1CCCc1nc2ccccc2o1
InChIInChI=1S/C20H26N4O/c1-14-20(15(2)23(3)22-14)17-9-6-12-24(17)13-7-11-19-21-16-8-4-5-10-18(16)25-19/h4-5,8,10,17H,6-7,9,11-13H2,1-3H3
InChIKeyXZCHLBDUBZQSTI-UHFFFAOYSA-N
XLogP3.95
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazole (CID 56780722) is 2-[3-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazole is Cc1nn(C)c(C)c1C1CCCN1CCCc1nc2ccccc2o1.
What is the InChIKey of 2-[3-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazole?
The InChIKey is XZCHLBDUBZQSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-14-20(15(2)23(3)22-14)17-9-6-12-24(17)13-7-11-19-21-16-8-4-5-10-18(16)25-19/h4-5,8,10,17H,6-7,9,11-13H2,1-3H3.
What are the key properties of 2-[3-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazole?
2-[3-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazole has a molecular weight of 338.46 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazole is sourced from PubChem (CID 56780722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).