4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-7-methylidene-1,4,8,9-tetrahydrocycloocta[d]pyrazole-5-carbonitrile

C24H26N6O — CID 67557813

IUPAC4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-7-methylidene-1,4,8,9-tetrahydrocycloocta[d]pyrazole-5-carbonitrile
SMILESC=C1CCc2[nH]ncc2C(c2cccc3nonc23)C(C#N)=C1C1CCN(CC)CC1
InChIInChI=1S/C24H26N6O/c1-3-30-11-9-16(10-12-30)22-15(2)7-8-20-19(14-26-27-20)23(18(22)13-25)17-5-4-6-21-24(17)29-31-28-21/h4-6,14,16,23H,2-3,7-12H2,1H3,(H,26,27)
InChIKeyIPJKQOCYQQQBST-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.13
Rot. Bonds3

About 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-7-methylidene-1,4,8,9-tetrahydrocycloocta[d]pyrazole-5-carbonitrile

4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-7-methylidene-1,4,8,9-tetrahydrocycloocta[d]pyrazole-5-carbonitrile (PubChem CID 67557813) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-7-methylidene-1,4,8,9-tetrahydrocycloocta[d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-7-methylidene-1,4,8,9-tetrahydrocycloocta[d]pyrazole-5-carbonitrile
PubChem CID67557813
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-7-methylidene-1,4,8,9-tetrahydrocycloocta[d]pyrazole-5-carbonitrile
SMILESC=C1CCc2[nH]ncc2C(c2cccc3nonc23)C(C#N)=C1C1CCN(CC)CC1
InChIInChI=1S/C24H26N6O/c1-3-30-11-9-16(10-12-30)22-15(2)7-8-20-19(14-26-27-20)23(18(22)13-25)17-5-4-6-21-24(17)29-31-28-21/h4-6,14,16,23H,2-3,7-12H2,1H3,(H,26,27)
InChIKeyIPJKQOCYQQQBST-UHFFFAOYSA-N
XLogP4.13
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-7-methylidene-1,4,8,9-tetrahydrocycloocta[d]pyrazole-5-carbonitrile?
The IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-7-methylidene-1,4,8,9-tetrahydrocycloocta[d]pyrazole-5-carbonitrile (CID 67557813) is 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-7-methylidene-1,4,8,9-tetrahydrocycloocta[d]pyrazole-5-carbonitrile.
What is the SMILES notation for 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-7-methylidene-1,4,8,9-tetrahydrocycloocta[d]pyrazole-5-carbonitrile?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-7-methylidene-1,4,8,9-tetrahydrocycloocta[d]pyrazole-5-carbonitrile is C=C1CCc2[nH]ncc2C(c2cccc3nonc23)C(C#N)=C1C1CCN(CC)CC1.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-7-methylidene-1,4,8,9-tetrahydrocycloocta[d]pyrazole-5-carbonitrile?
The InChIKey is IPJKQOCYQQQBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-3-30-11-9-16(10-12-30)22-15(2)7-8-20-19(14-26-27-20)23(18(22)13-25)17-5-4-6-21-24(17)29-31-28-21/h4-6,14,16,23H,2-3,7-12H2,1H3,(H,26,27).
What are the key properties of 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-7-methylidene-1,4,8,9-tetrahydrocycloocta[d]pyrazole-5-carbonitrile?
4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-7-methylidene-1,4,8,9-tetrahydrocycloocta[d]pyrazole-5-carbonitrile has a molecular weight of 414.51 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-7-methylidene-1,4,8,9-tetrahydrocycloocta[d]pyrazole-5-carbonitrile is sourced from PubChem (CID 67557813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).