N-benzyl-3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide

C19H19F3N4O3 — CID 136589675

IUPACN-benzyl-3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)NCc1ccccc1
InChIInChI=1S/C19H19F3N4O3/c1-11-14(18(26(3)24-11)28-10-19(20,21)22)16-15(12(2)29-25-16)17(27)23-9-13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,23,27)
InChIKeyMYUNRVOCNGPQHB-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.56
Rot. Bonds6

About N-benzyl-3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide

N-benzyl-3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 136589675) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is N-benzyl-3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID136589675
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC NameN-benzyl-3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)NCc1ccccc1
InChIInChI=1S/C19H19F3N4O3/c1-11-14(18(26(3)24-11)28-10-19(20,21)22)16-15(12(2)29-25-16)17(27)23-9-13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,23,27)
InChIKeyMYUNRVOCNGPQHB-UHFFFAOYSA-N
XLogP3.56
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-benzyl-3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 136589675) is N-benzyl-3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-benzyl-3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-benzyl-3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is MYUNRVOCNGPQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c1-11-14(18(26(3)24-11)28-10-19(20,21)22)16-15(12(2)29-25-16)17(27)23-9-13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,23,27).
What are the key properties of N-benzyl-3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide?
N-benzyl-3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 408.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 136589675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).