ethyl 3-[3-[5-[(3-chlorophenyl)methyl]-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]azetidine-1-carboxylate

C25H24ClN7O2 — CID 118159495

IUPACethyl 3-[3-[5-[(3-chlorophenyl)methyl]-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]azetidine-1-carboxylate
SMILESCCOC(=O)N1CC(n2ccc(-c3cc4c(ccc5nnc(C)n54)n3Cc3cccc(Cl)c3)n2)C1
InChIInChI=1S/C25H24ClN7O2/c1-3-35-25(34)30-14-19(15-30)32-10-9-20(29-32)22-12-23-21(7-8-24-28-27-16(2)33(23)24)31(22)13-17-5-4-6-18(26)11-17/h4-12,19H,3,13-15H2,1-2H3
InChIKeyVGSUOZAVVLNITM-UHFFFAOYSA-N
MW489.97 g/mol
LogP4.57
Rot. Bonds5

About ethyl 3-[3-[5-[(3-chlorophenyl)methyl]-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]azetidine-1-carboxylate

ethyl 3-[3-[5-[(3-chlorophenyl)methyl]-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]azetidine-1-carboxylate (PubChem CID 118159495) has the molecular formula C25H24ClN7O2 and a molecular weight of 489.97 g/mol. Its IUPAC name is ethyl 3-[3-[5-[(3-chlorophenyl)methyl]-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]azetidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[5-[(3-chlorophenyl)methyl]-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]azetidine-1-carboxylate
PubChem CID118159495
Molecular FormulaC25H24ClN7O2
Molecular Weight489.97 g/mol
Exact Mass489.17
IUPAC Nameethyl 3-[3-[5-[(3-chlorophenyl)methyl]-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]azetidine-1-carboxylate
SMILESCCOC(=O)N1CC(n2ccc(-c3cc4c(ccc5nnc(C)n54)n3Cc3cccc(Cl)c3)n2)C1
InChIInChI=1S/C25H24ClN7O2/c1-3-35-25(34)30-14-19(15-30)32-10-9-20(29-32)22-12-23-21(7-8-24-28-27-16(2)33(23)24)31(22)13-17-5-4-6-18(26)11-17/h4-12,19H,3,13-15H2,1-2H3
InChIKeyVGSUOZAVVLNITM-UHFFFAOYSA-N
XLogP4.57
TPSA82.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.97
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[3-[5-[(3-chlorophenyl)methyl]-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]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[5-[(3-chlorophenyl)methyl]-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]azetidine-1-carboxylate?
The IUPAC name of ethyl 3-[3-[5-[(3-chlorophenyl)methyl]-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]azetidine-1-carboxylate (CID 118159495) is ethyl 3-[3-[5-[(3-chlorophenyl)methyl]-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]azetidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-[5-[(3-chlorophenyl)methyl]-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]azetidine-1-carboxylate?
The canonical SMILES for ethyl 3-[3-[5-[(3-chlorophenyl)methyl]-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]azetidine-1-carboxylate is CCOC(=O)N1CC(n2ccc(-c3cc4c(ccc5nnc(C)n54)n3Cc3cccc(Cl)c3)n2)C1.
What is the InChIKey of ethyl 3-[3-[5-[(3-chlorophenyl)methyl]-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]azetidine-1-carboxylate?
The InChIKey is VGSUOZAVVLNITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O2/c1-3-35-25(34)30-14-19(15-30)32-10-9-20(29-32)22-12-23-21(7-8-24-28-27-16(2)33(23)24)31(22)13-17-5-4-6-18(26)11-17/h4-12,19H,3,13-15H2,1-2H3.
What are the key properties of ethyl 3-[3-[5-[(3-chlorophenyl)methyl]-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]azetidine-1-carboxylate?
ethyl 3-[3-[5-[(3-chlorophenyl)methyl]-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]azetidine-1-carboxylate has a molecular weight of 489.97 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[5-[(3-chlorophenyl)methyl]-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]azetidine-1-carboxylate is sourced from PubChem (CID 118159495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).