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

C18H15Cl2F3N4O2 — CID 19442156

IUPAC4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)noc2C)c(C)c1Cl
InChIInChI=1S/C18H15Cl2F3N4O2/c1-8-15(20)9(2)27(25-8)7-12-10(3)29-26-16(12)17(28)24-14-6-11(18(21,22)23)4-5-13(14)19/h4-6H,7H2,1-3H3,(H,24,28)
InChIKeyBPNGDRQXUWRGMP-UHFFFAOYSA-N
MW447.24 g/mol
LogP5.42
Rot. Bonds4

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

4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19442156) has the molecular formula C18H15Cl2F3N4O2 and a molecular weight of 447.24 g/mol. Its IUPAC name is 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19442156
Molecular FormulaC18H15Cl2F3N4O2
Molecular Weight447.24 g/mol
Exact Mass446.05
IUPAC Name4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)noc2C)c(C)c1Cl
InChIInChI=1S/C18H15Cl2F3N4O2/c1-8-15(20)9(2)27(25-8)7-12-10(3)29-26-16(12)17(28)24-14-6-11(18(21,22)23)4-5-13(14)19/h4-6H,7H2,1-3H3,(H,24,28)
InChIKeyBPNGDRQXUWRGMP-UHFFFAOYSA-N
XLogP5.42
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.24
LogP ≤ 55.42
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]-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19442156) is 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1nn(Cc2c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)noc2C)c(C)c1Cl.
What is the InChIKey of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is BPNGDRQXUWRGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N4O2/c1-8-15(20)9(2)27(25-8)7-12-10(3)29-26-16(12)17(28)24-14-6-11(18(21,22)23)4-5-13(14)19/h4-6H,7H2,1-3H3,(H,24,28).
What are the key properties of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 447.24 g/mol, XLogP of 5.42, 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]-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19442156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).