3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]-N-ethylpropanamide

C24H25N7O — CID 118159591

IUPAC3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCn1ccc(-c2cc3c(ccc4nnc(C)n43)n2Cc2ccccc2)n1
InChIInChI=1S/C24H25N7O/c1-3-25-24(32)12-14-29-13-11-19(28-29)21-15-22-20(9-10-23-27-26-17(2)31(22)23)30(21)16-18-7-5-4-6-8-18/h4-11,13,15H,3,12,14,16H2,1-2H3,(H,25,32)
InChIKeyVXRYXAADYWBITO-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.43
Rot. Bonds7

About 3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]-N-ethylpropanamide

3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]-N-ethylpropanamide (PubChem CID 118159591) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]-N-ethylpropanamide
PubChem CID118159591
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCn1ccc(-c2cc3c(ccc4nnc(C)n43)n2Cc2ccccc2)n1
InChIInChI=1S/C24H25N7O/c1-3-25-24(32)12-14-29-13-11-19(28-29)21-15-22-20(9-10-23-27-26-17(2)31(22)23)30(21)16-18-7-5-4-6-8-18/h4-11,13,15H,3,12,14,16H2,1-2H3,(H,25,32)
InChIKeyVXRYXAADYWBITO-UHFFFAOYSA-N
XLogP3.43
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]-N-ethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]-N-ethylpropanamide?
The IUPAC name of 3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]-N-ethylpropanamide (CID 118159591) is 3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]-N-ethylpropanamide.
What is the SMILES notation for 3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]-N-ethylpropanamide?
The canonical SMILES for 3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]-N-ethylpropanamide is CCNC(=O)CCn1ccc(-c2cc3c(ccc4nnc(C)n43)n2Cc2ccccc2)n1.
What is the InChIKey of 3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]-N-ethylpropanamide?
The InChIKey is VXRYXAADYWBITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-3-25-24(32)12-14-29-13-11-19(28-29)21-15-22-20(9-10-23-27-26-17(2)31(22)23)30(21)16-18-7-5-4-6-8-18/h4-11,13,15H,3,12,14,16H2,1-2H3,(H,25,32).
What are the key properties of 3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]-N-ethylpropanamide?
3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]-N-ethylpropanamide has a molecular weight of 427.51 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]-N-ethylpropanamide is sourced from PubChem (CID 118159591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).