methyl 2-[[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]amino]acetate

C23H23N5O3 — CID 42330279

IUPACmethyl 2-[[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1
InChIInChI=1S/C23H23N5O3/c1-31-19(29)13-24-22(30)18-12-26-28(21(18)15-9-10-15)23-25-11-16-7-4-6-14-5-2-3-8-17(14)20(16)27-23/h2-3,5,8,11-12,15H,4,6-7,9-10,13H2,1H3,(H,24,30)
InChIKeyDZQWUIQFEJLZDC-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.60
Rot. Bonds5

About methyl 2-[[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]amino]acetate

methyl 2-[[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]amino]acetate (PubChem CID 42330279) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is methyl 2-[[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]amino]acetate
PubChem CID42330279
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Namemethyl 2-[[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1
InChIInChI=1S/C23H23N5O3/c1-31-19(29)13-24-22(30)18-12-26-28(21(18)15-9-10-15)23-25-11-16-7-4-6-14-5-2-3-8-17(14)20(16)27-23/h2-3,5,8,11-12,15H,4,6-7,9-10,13H2,1H3,(H,24,30)
InChIKeyDZQWUIQFEJLZDC-UHFFFAOYSA-N
XLogP2.60
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]amino]acetate (CID 42330279) is methyl 2-[[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]amino]acetate is COC(=O)CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1.
What is the InChIKey of methyl 2-[[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]amino]acetate?
The InChIKey is DZQWUIQFEJLZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-31-19(29)13-24-22(30)18-12-26-28(21(18)15-9-10-15)23-25-11-16-7-4-6-14-5-2-3-8-17(14)20(16)27-23/h2-3,5,8,11-12,15H,4,6-7,9-10,13H2,1H3,(H,24,30).
What are the key properties of methyl 2-[[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]amino]acetate?
methyl 2-[[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]amino]acetate has a molecular weight of 417.47 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 42330279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).