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]propanamide

C22H21N7O — CID 118159414

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]propanamide
SMILESCc1nnc2ccc3c(cc(-c4ccn(CCC(N)=O)n4)n3Cc3ccccc3)n12
InChIInChI=1S/C22H21N7O/c1-15-24-25-22-8-7-18-20(29(15)22)13-19(28(18)14-16-5-3-2-4-6-16)17-9-11-27(26-17)12-10-21(23)30/h2-9,11,13H,10,12,14H2,1H3,(H2,23,30)
InChIKeyZIZXHHZCEPHCOX-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.78
Rot. Bonds6

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]propanamide

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]propanamide (PubChem CID 118159414) has the molecular formula C22H21N7O and a molecular weight of 399.46 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]propanamide.

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]propanamide
PubChem CID118159414
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
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]propanamide
SMILESCc1nnc2ccc3c(cc(-c4ccn(CCC(N)=O)n4)n3Cc3ccccc3)n12
InChIInChI=1S/C22H21N7O/c1-15-24-25-22-8-7-18-20(29(15)22)13-19(28(18)14-16-5-3-2-4-6-16)17-9-11-27(26-17)12-10-21(23)30/h2-9,11,13H,10,12,14H2,1H3,(H2,23,30)
InChIKeyZIZXHHZCEPHCOX-UHFFFAOYSA-N
XLogP2.78
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.78
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]propanamide 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]propanamide?
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]propanamide (CID 118159414) 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]propanamide.
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]propanamide?
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]propanamide is Cc1nnc2ccc3c(cc(-c4ccn(CCC(N)=O)n4)n3Cc3ccccc3)n12.
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]propanamide?
The InChIKey is ZIZXHHZCEPHCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-15-24-25-22-8-7-18-20(29(15)22)13-19(28(18)14-16-5-3-2-4-6-16)17-9-11-27(26-17)12-10-21(23)30/h2-9,11,13H,10,12,14H2,1H3,(H2,23,30).
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]propanamide?
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]propanamide has a molecular weight of 399.46 g/mol, XLogP of 2.78, 6 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]propanamide is sourced from PubChem (CID 118159414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).