7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane

About 7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane

7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane (PubChem CID 170756533) has the molecular formula C32H35ClN6O3 and a molecular weight of 587.12 g/mol. Its IUPAC name is 7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane.

Molecular Properties

Compound Name	7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane
PubChem CID	170756533
Molecular Formula	C32H35ClN6O3
Molecular Weight	587.12 g/mol
Exact Mass	586.25
IUPAC Name	7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane
SMILES	CC1(C)CC1.O=CN1CC2(C1)CN(C(=O)c1cnn(Cc3ccccc3)c1)CC2c1noc(Cc2ccc(Cl)cc2)n1
InChI	InChI=1S/C27H25ClN6O3.C5H10/c28-22-8-6-19(7-9-22)10-24-30-25(31-37-24)23-14-33(17-27(23)15-32(16-27)18-35)26(36)21-11-29-34(13-21)12-20-4-2-1-3-5-20;1-5(2)3-4-5/h1-9,11,13,18,23H,10,12,14-17H2;3-4H2,1-2H3
InChIKey	KLLGGVDOXIXEKX-UHFFFAOYSA-N
XLogP	5.06
TPSA	97.36 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.12
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane?

The IUPAC name of 7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane (CID 170756533) is 7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane.

What is the SMILES notation for 7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane?

The canonical SMILES for 7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane is CC1(C)CC1.O=CN1CC2(C1)CN(C(=O)c1cnn(Cc3ccccc3)c1)CC2c1noc(Cc2ccc(Cl)cc2)n1.

What is the InChIKey of 7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane?

The InChIKey is KLLGGVDOXIXEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O3.C5H10/c28-22-8-6-19(7-9-22)10-24-30-25(31-37-24)23-14-33(17-27(23)15-32(16-27)18-35)26(36)21-11-29-34(13-21)12-20-4-2-1-3-5-20;1-5(2)3-4-5/h1-9,11,13,18,23H,10,12,14-17H2;3-4H2,1-2H3.

What are the key properties of 7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane?

7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane has a molecular weight of 587.12 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-benzylpyrazole-4-carbonyl)-5-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octane-2-carbaldehyde;1,1-dimethylcyclopropane is sourced from PubChem (CID 170756533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).