3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile

C22H19N7O — CID 158924015

IUPAC3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile
SMILESCCCn1c(=O)c2c(n3ccnc13)N=C(c1cnn(Cc3cccc(C#N)c3)c1)C2
InChIInChI=1S/C22H19N7O/c1-2-7-29-21(30)18-10-19(26-20(18)28-8-6-24-22(28)29)17-12-25-27(14-17)13-16-5-3-4-15(9-16)11-23/h3-6,8-9,12,14H,2,7,10,13H2,1H3
InChIKeyRCCOUGIYBYAWNZ-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.70
Rot. Bonds5

About 3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile

3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile (PubChem CID 158924015) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile
PubChem CID158924015
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile
SMILESCCCn1c(=O)c2c(n3ccnc13)N=C(c1cnn(Cc3cccc(C#N)c3)c1)C2
InChIInChI=1S/C22H19N7O/c1-2-7-29-21(30)18-10-19(26-20(18)28-8-6-24-22(28)29)17-12-25-27(14-17)13-16-5-3-4-15(9-16)11-23/h3-6,8-9,12,14H,2,7,10,13H2,1H3
InChIKeyRCCOUGIYBYAWNZ-UHFFFAOYSA-N
XLogP2.70
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

8-propyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 157215380
CID 159730857
CID 159730857
3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile
CID 58478196
3-propyl-2-[4-(trifluoromethyl)phenyl]-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one
CID 159027206
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219655
6-(1-benzylpyrazol-4-yl)-3-butyl-1,5-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58283996
5-propyl-2-[1-(pyridazin-4-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one
CID 138740536
5-propyl-2-[1-(pyrimidin-5-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one
CID 155669481
2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one
CID 155669483
ethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate
CID 155753842
2-chloro-6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one;6-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]-3-propyl-5H-pyrrolo[2,3-d]pyrimidin-4-one
CID 159570044
3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 162232348

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile (CID 158924015) is 3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile is CCCn1c(=O)c2c(n3ccnc13)N=C(c1cnn(Cc3cccc(C#N)c3)c1)C2.
What is the InChIKey of 3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is RCCOUGIYBYAWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O/c1-2-7-29-21(30)18-10-19(26-20(18)28-8-6-24-22(28)29)17-12-25-27(14-17)13-16-5-3-4-15(9-16)11-23/h3-6,8-9,12,14H,2,7,10,13H2,1H3.
What are the key properties of 3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile?
3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 397.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(7-oxo-8-propyl-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-4-yl)pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 158924015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).