(2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone

C20H19N5O — CID 156610057

IUPAC(2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
SMILESCn1nccc1C(=O)N1C2CCC1c1cnc(-c3ccccc3)nc1C2
InChIInChI=1S/C20H19N5O/c1-24-18(9-10-22-24)20(26)25-14-7-8-17(25)15-12-21-19(23-16(15)11-14)13-5-3-2-4-6-13/h2-6,9-10,12,14,17H,7-8,11H2,1H3
InChIKeyYIJLWZRVIGDVCS-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.78
Rot. Bonds2

About (2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone

(2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone (PubChem CID 156610057) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is (2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone.

Molecular Properties

Compound Name(2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
PubChem CID156610057
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name(2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
SMILESCn1nccc1C(=O)N1C2CCC1c1cnc(-c3ccccc3)nc1C2
InChIInChI=1S/C20H19N5O/c1-24-18(9-10-22-24)20(26)25-14-7-8-17(25)15-12-21-19(23-16(15)11-14)13-5-3-2-4-6-13/h2-6,9-10,12,14,17H,7-8,11H2,1H3
InChIKeyYIJLWZRVIGDVCS-UHFFFAOYSA-N
XLogP2.78
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone with MolForge

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Related Compounds

(1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 110196732
(2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
CID 156610145
cyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
CID 156610116
(1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196669
(1R,9S)-N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196704
N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 156610004
1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
CID 156609983
2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
CID 110196710
(1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196722
[(1R,12R)-7-(2-methoxyphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-(2-methylpyrazol-3-yl)methanone
CID 98136482
(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone
CID 156609967
methyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate
CID 156609997

Frequently Asked Questions

What is the IUPAC name of (2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The IUPAC name of (2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone (CID 156610057) is (2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone.
What is the SMILES notation for (2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The canonical SMILES for (2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone is Cn1nccc1C(=O)N1C2CCC1c1cnc(-c3ccccc3)nc1C2.
What is the InChIKey of (2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
The InChIKey is YIJLWZRVIGDVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-24-18(9-10-22-24)20(26)25-14-7-8-17(25)15-12-21-19(23-16(15)11-14)13-5-3-2-4-6-13/h2-6,9-10,12,14,17H,7-8,11H2,1H3.
What are the key properties of (2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone?
(2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone has a molecular weight of 345.41 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone is sourced from PubChem (CID 156610057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).