[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate

C24H18F3N5O4 — CID 138557231

IUPAC[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1nc2c(OC(=O)N(C)C)cccc2o1
InChIInChI=1S/C24H18F3N5O4/c1-12-16(21-29-18-14(35-21)10-7-11-15(18)36-23(34)31(2)3)22(33)32-20(28-12)17(13-8-5-4-6-9-13)19(30-32)24(25,26)27/h4-11,30H,1-3H3
InChIKeyQCANMPBBXLIOIB-UHFFFAOYSA-N
MW497.43 g/mol
LogP4.89
Rot. Bonds3

About [2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate

[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate (PubChem CID 138557231) has the molecular formula C24H18F3N5O4 and a molecular weight of 497.43 g/mol. Its IUPAC name is [2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate
PubChem CID138557231
Molecular FormulaC24H18F3N5O4
Molecular Weight497.43 g/mol
Exact Mass497.13
IUPAC Name[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1nc2c(OC(=O)N(C)C)cccc2o1
InChIInChI=1S/C24H18F3N5O4/c1-12-16(21-29-18-14(35-21)10-7-11-15(18)36-23(34)31(2)3)22(33)32-20(28-12)17(13-8-5-4-6-9-13)19(30-32)24(25,26)27/h4-11,30H,1-3H3
InChIKeyQCANMPBBXLIOIB-UHFFFAOYSA-N
XLogP4.89
TPSA105.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate (CID 138557231) is [2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate is Cc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1nc2c(OC(=O)N(C)C)cccc2o1.
What is the InChIKey of [2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate?
The InChIKey is QCANMPBBXLIOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O4/c1-12-16(21-29-18-14(35-21)10-7-11-15(18)36-23(34)31(2)3)22(33)32-20(28-12)17(13-8-5-4-6-9-13)19(30-32)24(25,26)27/h4-11,30H,1-3H3.
What are the key properties of [2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate?
[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate has a molecular weight of 497.43 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 138557231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).