ethyl 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,6,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C24H18F3N5O4 — CID 170014600

IUPACethyl 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,6,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3c4c(cnnc24)C(=O)N3Cc2ccc(OC)cc2)c1C(F)(F)F
InChIInChI=1S/C24H18F3N5O4/c1-3-36-23(34)16-11-29-32(21(16)24(25,26)27)18-9-8-17-19-15(10-28-30-20(18)19)22(33)31(17)12-13-4-6-14(35-2)7-5-13/h4-11H,3,12H2,1-2H3
InChIKeyDROTYICPALSMSZ-UHFFFAOYSA-N
MW497.43 g/mol
LogP4.18
Rot. Bonds6

About ethyl 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,6,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,6,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 170014600) has the molecular formula C24H18F3N5O4 and a molecular weight of 497.43 g/mol. Its IUPAC name is ethyl 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,6,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,6,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID170014600
Molecular FormulaC24H18F3N5O4
Molecular Weight497.43 g/mol
Exact Mass497.13
IUPAC Nameethyl 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,6,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3c4c(cnnc24)C(=O)N3Cc2ccc(OC)cc2)c1C(F)(F)F
InChIInChI=1S/C24H18F3N5O4/c1-3-36-23(34)16-11-29-32(21(16)24(25,26)27)18-9-8-17-19-15(10-28-30-20(18)19)22(33)31(17)12-13-4-6-14(35-2)7-5-13/h4-11H,3,12H2,1-2H3
InChIKeyDROTYICPALSMSZ-UHFFFAOYSA-N
XLogP4.18
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,6,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,6,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,6,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 170014600) is ethyl 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,6,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,6,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,6,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc3c4c(cnnc24)C(=O)N3Cc2ccc(OC)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,6,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is DROTYICPALSMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O4/c1-3-36-23(34)16-11-29-32(21(16)24(25,26)27)18-9-8-17-19-15(10-28-30-20(18)19)22(33)31(17)12-13-4-6-14(35-2)7-5-13/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,6,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,6,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 497.43 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,6,7-triazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 170014600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).