4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyclopentyl-1,2-dihydropyrazol-3-one

C19H21N3O — CID 67248406

IUPAC4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyclopentyl-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C2CCCC2)c1-c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C19H21N3O/c23-19-16(17(20-21-19)12-5-1-2-6-12)15-11-22-10-4-8-13-7-3-9-14(15)18(13)22/h3,7,9,11-12H,1-2,4-6,8,10H2,(H2,20,21,23)
InChIKeyVQGKWYHUSONNQJ-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.93
Rot. Bonds2

About 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyclopentyl-1,2-dihydropyrazol-3-one

4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyclopentyl-1,2-dihydropyrazol-3-one (PubChem CID 67248406) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyclopentyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyclopentyl-1,2-dihydropyrazol-3-one
PubChem CID67248406
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyclopentyl-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C2CCCC2)c1-c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C19H21N3O/c23-19-16(17(20-21-19)12-5-1-2-6-12)15-11-22-10-4-8-13-7-3-9-14(15)18(13)22/h3,7,9,11-12H,1-2,4-6,8,10H2,(H2,20,21,23)
InChIKeyVQGKWYHUSONNQJ-UHFFFAOYSA-N
XLogP3.93
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyclopentyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyclopentyl-1,2-dihydropyrazol-3-one (CID 67248406) is 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyclopentyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyclopentyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyclopentyl-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C2CCCC2)c1-c1cn2c3c(cccc13)CCC2.
What is the InChIKey of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyclopentyl-1,2-dihydropyrazol-3-one?
The InChIKey is VQGKWYHUSONNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c23-19-16(17(20-21-19)12-5-1-2-6-12)15-11-22-10-4-8-13-7-3-9-14(15)18(13)22/h3,7,9,11-12H,1-2,4-6,8,10H2,(H2,20,21,23).
What are the key properties of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyclopentyl-1,2-dihydropyrazol-3-one?
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyclopentyl-1,2-dihydropyrazol-3-one has a molecular weight of 307.40 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyclopentyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 67248406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).