14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

C21H19N5O — CID 50956795

IUPAC14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESCc1cccc(-n2cc(C3CC(=O)NCc4nc5ccccn5c43)cn2)c1
InChIInChI=1S/C21H19N5O/c1-14-5-4-6-16(9-14)26-13-15(11-23-26)17-10-20(27)22-12-18-21(17)25-8-3-2-7-19(25)24-18/h2-9,11,13,17H,10,12H2,1H3,(H,22,27)
InChIKeyRZANAQVPOOSDCE-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.98
Rot. Bonds2

About 14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (PubChem CID 50956795) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.

Molecular Properties

Compound Name14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
PubChem CID50956795
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESCc1cccc(-n2cc(C3CC(=O)NCc4nc5ccccn5c43)cn2)c1
InChIInChI=1S/C21H19N5O/c1-14-5-4-6-16(9-14)26-13-15(11-23-26)17-10-20(27)22-12-18-21(17)25-8-3-2-7-19(25)24-18/h2-9,11,13,17H,10,12H2,1H3,(H,22,27)
InChIKeyRZANAQVPOOSDCE-UHFFFAOYSA-N
XLogP2.98
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95119616
(14S)-14-(6-methoxy-3-pyridinyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95120911
14-(3-methylimidazo[1,5-a]pyridin-1-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 56863575
(13S)-13-(2-methyl-4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95149219
(14R)-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95123035
14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50960349
(14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95132771
14-(5-cyclohexyl-1H-pyrazol-4-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50957537
(14S)-14-(3-ethenylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95130328
(14R)-14-[5-(3-chlorophenyl)furan-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95147653
(14R)-14-(5-chloro-2,3-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95143649
(14S)-14-(4-chloro-1-methylindazol-3-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95124777

Frequently Asked Questions

What is the IUPAC name of 14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The IUPAC name of 14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (CID 50956795) is 14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.
What is the SMILES notation for 14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The canonical SMILES for 14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is Cc1cccc(-n2cc(C3CC(=O)NCc4nc5ccccn5c43)cn2)c1.
What is the InChIKey of 14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The InChIKey is RZANAQVPOOSDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-14-5-4-6-16(9-14)26-13-15(11-23-26)17-10-20(27)22-12-18-21(17)25-8-3-2-7-19(25)24-18/h2-9,11,13,17H,10,12H2,1H3,(H,22,27).
What are the key properties of 14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one has a molecular weight of 357.42 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[1-(3-methylphenyl)pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is sourced from PubChem (CID 50956795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).