5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C17H22N4 — CID 81451490

IUPAC5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(c1cnn(-c2ccccc2)c1)N1CC2CNCC2C1
InChIInChI=1S/C17H22N4/c1-13(20-10-15-7-18-8-16(15)11-20)14-9-19-21(12-14)17-5-3-2-4-6-17/h2-6,9,12-13,15-16,18H,7-8,10-11H2,1H3
InChIKeyGQWSCEMTJREATQ-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.08
Rot. Bonds3

About 5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 81451490) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID81451490
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(c1cnn(-c2ccccc2)c1)N1CC2CNCC2C1
InChIInChI=1S/C17H22N4/c1-13(20-10-15-7-18-8-16(15)11-20)14-9-19-21(12-14)17-5-3-2-4-6-17/h2-6,9,12-13,15-16,18H,7-8,10-11H2,1H3
InChIKeyGQWSCEMTJREATQ-UHFFFAOYSA-N
XLogP2.08
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

3-methyl-1-[1-(1-phenylpyrazol-4-yl)ethyl]piperazine
CID 81471476
1-[1-[1-(1-phenylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]ethanamine
CID 103975704
(3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114083159
2,2-dimethyl-1-[1-(1-phenylpyrazol-4-yl)ethyl]piperazine
CID 81474419
N-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]pyrrolidin-3-amine
CID 81471251
N-methoxy-1-(1-phenylpyrazol-4-yl)ethanamine
CID 82706482
(1R,2R)-N,N,2,3-tetramethyl-1-(1-phenylpyrazol-4-yl)butan-1-amine
CID 130465956
1-(1-phenylpyrazol-4-yl)ethylhydrazine
CID 81470645
(3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042199
(1-phenylpyrazol-4-yl)methanediol
CID 70397428
(1-phenylpyrazol-4-yl)-piperidin-4-ylmethanol
CID 43328996
4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole
CID 61095952

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 81451490) is 5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC(c1cnn(-c2ccccc2)c1)N1CC2CNCC2C1.
What is the InChIKey of 5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is GQWSCEMTJREATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-13(20-10-15-7-18-8-16(15)11-20)14-9-19-21(12-14)17-5-3-2-4-6-17/h2-6,9,12-13,15-16,18H,7-8,10-11H2,1H3.
What are the key properties of 5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 282.39 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 81451490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).