ethyl 2-[4-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]pyrazol-1-yl]acetate

C23H25N7O2 — CID 135143116

IUPACethyl 2-[4-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2nc3cnc4[nH]ccc4c3n2C2CCC(CC#N)CC2)cn1
InChIInChI=1S/C23H25N7O2/c1-2-32-20(31)14-29-13-16(11-27-29)23-28-19-12-26-22-18(8-10-25-22)21(19)30(23)17-5-3-15(4-6-17)7-9-24/h8,10-13,15,17H,2-7,14H2,1H3,(H,25,26)
InChIKeyLJFNJWRTVJKKJZ-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.98
Rot. Bonds6

About ethyl 2-[4-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]pyrazol-1-yl]acetate

ethyl 2-[4-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]pyrazol-1-yl]acetate (PubChem CID 135143116) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is ethyl 2-[4-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]pyrazol-1-yl]acetate
PubChem CID135143116
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Nameethyl 2-[4-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2nc3cnc4[nH]ccc4c3n2C2CCC(CC#N)CC2)cn1
InChIInChI=1S/C23H25N7O2/c1-2-32-20(31)14-29-13-16(11-27-29)23-28-19-12-26-22-18(8-10-25-22)21(19)30(23)17-5-3-15(4-6-17)7-9-24/h8,10-13,15,17H,2-7,14H2,1H3,(H,25,26)
InChIKeyLJFNJWRTVJKKJZ-UHFFFAOYSA-N
XLogP3.98
TPSA114.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]pyrazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]pyrazol-1-yl]acetate (CID 135143116) is ethyl 2-[4-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2nc3cnc4[nH]ccc4c3n2C2CCC(CC#N)CC2)cn1.
What is the InChIKey of ethyl 2-[4-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]pyrazol-1-yl]acetate?
The InChIKey is LJFNJWRTVJKKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-2-32-20(31)14-29-13-16(11-27-29)23-28-19-12-26-22-18(8-10-25-22)21(19)30(23)17-5-3-15(4-6-17)7-9-24/h8,10-13,15,17H,2-7,14H2,1H3,(H,25,26).
What are the key properties of ethyl 2-[4-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]pyrazol-1-yl]acetate?
ethyl 2-[4-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]pyrazol-1-yl]acetate has a molecular weight of 431.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 135143116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).