1-benzyl-4-[3-(1-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pyrazole

C21H27N5 — CID 46980414

IUPAC1-benzyl-4-[3-(1-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pyrazole
SMILESCCC(CN1CCCC1)n1cncc1-c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H27N5/c1-2-20(16-24-10-6-7-11-24)26-17-22-13-21(26)19-12-23-25(15-19)14-18-8-4-3-5-9-18/h3-5,8-9,12-13,15,17,20H,2,6-7,10-11,14,16H2,1H3
InChIKeyXTNNLDVMCJLURD-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.84
Rot. Bonds7

About 1-benzyl-4-[3-(1-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pyrazole

1-benzyl-4-[3-(1-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pyrazole (PubChem CID 46980414) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-benzyl-4-[3-(1-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pyrazole.

Molecular Properties

Compound Name1-benzyl-4-[3-(1-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pyrazole
PubChem CID46980414
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name1-benzyl-4-[3-(1-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pyrazole
SMILESCCC(CN1CCCC1)n1cncc1-c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H27N5/c1-2-20(16-24-10-6-7-11-24)26-17-22-13-21(26)19-12-23-25(15-19)14-18-8-4-3-5-9-18/h3-5,8-9,12-13,15,17,20H,2,6-7,10-11,14,16H2,1H3
InChIKeyXTNNLDVMCJLURD-UHFFFAOYSA-N
XLogP3.84
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-(1-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pyrazole?
The IUPAC name of 1-benzyl-4-[3-(1-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pyrazole (CID 46980414) is 1-benzyl-4-[3-(1-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pyrazole.
What is the SMILES notation for 1-benzyl-4-[3-(1-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pyrazole?
The canonical SMILES for 1-benzyl-4-[3-(1-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pyrazole is CCC(CN1CCCC1)n1cncc1-c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-4-[3-(1-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pyrazole?
The InChIKey is XTNNLDVMCJLURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c1-2-20(16-24-10-6-7-11-24)26-17-22-13-21(26)19-12-23-25(15-19)14-18-8-4-3-5-9-18/h3-5,8-9,12-13,15,17,20H,2,6-7,10-11,14,16H2,1H3.
What are the key properties of 1-benzyl-4-[3-(1-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pyrazole?
1-benzyl-4-[3-(1-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pyrazole has a molecular weight of 349.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-(1-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pyrazole is sourced from PubChem (CID 46980414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).