N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylphenyl]-1,3,5-trimethylpyrazole-4-carboxamide

C18H18F7N3O — CID 59684915

IUPACN-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylphenyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)c(C)c1C
InChIInChI=1S/C18H18F7N3O/c1-8-9(2)13(26-15(29)14-10(3)27-28(5)11(14)4)7-6-12(8)16(19,17(20,21)22)18(23,24)25/h6-7H,1-5H3,(H,26,29)
InChIKeyVDJIAFQCFWLCOZ-UHFFFAOYSA-N
MW425.35 g/mol
LogP5.20
Rot. Bonds3

About N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylphenyl]-1,3,5-trimethylpyrazole-4-carboxamide

N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylphenyl]-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 59684915) has the molecular formula C18H18F7N3O and a molecular weight of 425.35 g/mol. Its IUPAC name is N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylphenyl]-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylphenyl]-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID59684915
Molecular FormulaC18H18F7N3O
Molecular Weight425.35 g/mol
Exact Mass425.13
IUPAC NameN-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylphenyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)c(C)c1C
InChIInChI=1S/C18H18F7N3O/c1-8-9(2)13(26-15(29)14-10(3)27-28(5)11(14)4)7-6-12(8)16(19,17(20,21)22)18(23,24)25/h6-7H,1-5H3,(H,26,29)
InChIKeyVDJIAFQCFWLCOZ-UHFFFAOYSA-N
XLogP5.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.35
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylphenyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylphenyl]-1,3,5-trimethylpyrazole-4-carboxamide (CID 59684915) is N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylphenyl]-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylphenyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylphenyl]-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)c(C)c1C.
What is the InChIKey of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylphenyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is VDJIAFQCFWLCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F7N3O/c1-8-9(2)13(26-15(29)14-10(3)27-28(5)11(14)4)7-6-12(8)16(19,17(20,21)22)18(23,24)25/h6-7H,1-5H3,(H,26,29).
What are the key properties of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylphenyl]-1,3,5-trimethylpyrazole-4-carboxamide?
N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylphenyl]-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 425.35 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylphenyl]-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 59684915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).