4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C18H16ClF3N4O2 — CID 19442147

IUPAC4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2c(C(=O)Nc3cccc(C(F)(F)F)c3)noc2C)c(C)c1Cl
InChIInChI=1S/C18H16ClF3N4O2/c1-9-15(19)10(2)26(24-9)8-14-11(3)28-25-16(14)17(27)23-13-6-4-5-12(7-13)18(20,21)22/h4-7H,8H2,1-3H3,(H,23,27)
InChIKeyLPTKUBZBCZPVSI-UHFFFAOYSA-N
MW412.80 g/mol
LogP4.77
Rot. Bonds4

About 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 19442147) has the molecular formula C18H16ClF3N4O2 and a molecular weight of 412.80 g/mol. Its IUPAC name is 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID19442147
Molecular FormulaC18H16ClF3N4O2
Molecular Weight412.80 g/mol
Exact Mass412.09
IUPAC Name4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2c(C(=O)Nc3cccc(C(F)(F)F)c3)noc2C)c(C)c1Cl
InChIInChI=1S/C18H16ClF3N4O2/c1-9-15(19)10(2)26(24-9)8-14-11(3)28-25-16(14)17(27)23-13-6-4-5-12(7-13)18(20,21)22/h4-7H,8H2,1-3H3,(H,23,27)
InChIKeyLPTKUBZBCZPVSI-UHFFFAOYSA-N
XLogP4.77
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 19442147) is 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is Cc1nn(Cc2c(C(=O)Nc3cccc(C(F)(F)F)c3)noc2C)c(C)c1Cl.
What is the InChIKey of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is LPTKUBZBCZPVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2/c1-9-15(19)10(2)26(24-9)8-14-11(3)28-25-16(14)17(27)23-13-6-4-5-12(7-13)18(20,21)22/h4-7H,8H2,1-3H3,(H,23,27).
What are the key properties of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 412.80 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19442147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).