1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate

C56H53F8N15O6 — CID 122555254

IUPAC1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate
SMILESCC(=O)n1nc(C)c(-c2cncc(Nc3ccc(C(F)(F)F)cc3)n2)c1C.CCOC(=O)n1nc(C)c(-c2cncc(Nc3ccc(C(F)(F)F)cc3)n2)c1C.CCOC(=O)n1nc(C)c(-c2cncc(Nc3ccc(OC(F)F)cc3)n2)c1C
InChIInChI=1S/C19H18F3N5O2.C19H19F2N5O3.C18H16F3N5O/c1-4-29-18(28)27-12(3)17(11(2)26-27)15-9-23-10-16(25-15)24-14-7-5-13(6-8-14)19(20,21)22;1-4-28-19(27)26-12(3)17(11(2)25-26)15-9-22-10-16(24-15)23-13-5-7-14(8-6-13)29-18(20)21;1-10-17(11(2)26(25-10)12(3)27)15-8-22-9-16(24-15)23-14-6-4-13(5-7-14)18(19,20)21/h5-10H,4H2,1-3H3,(H,24,25);5-10,18H,4H2,1-3H3,(H,23,24);4-9H,1-3H3,(H,23,24)
InChIKeyLNTFKOCWXAPNDR-UHFFFAOYSA-N
MW1184.12 g/mol
LogP13.41
Rot. Bonds13

About 1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate

1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate (PubChem CID 122555254) has the molecular formula C56H53F8N15O6 and a molecular weight of 1184.12 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate
PubChem CID122555254
Molecular FormulaC56H53F8N15O6
Molecular Weight1184.12 g/mol
Exact Mass1183.42
IUPAC Name1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate
SMILESCC(=O)n1nc(C)c(-c2cncc(Nc3ccc(C(F)(F)F)cc3)n2)c1C.CCOC(=O)n1nc(C)c(-c2cncc(Nc3ccc(C(F)(F)F)cc3)n2)c1C.CCOC(=O)n1nc(C)c(-c2cncc(Nc3ccc(OC(F)F)cc3)n2)c1C
InChIInChI=1S/C19H18F3N5O2.C19H19F2N5O3.C18H16F3N5O/c1-4-29-18(28)27-12(3)17(11(2)26-27)15-9-23-10-16(25-15)24-14-7-5-13(6-8-14)19(20,21)22;1-4-28-19(27)26-12(3)17(11(2)25-26)15-9-22-10-16(24-15)23-13-5-7-14(8-6-13)29-18(20)21;1-10-17(11(2)26(25-10)12(3)27)15-8-22-9-16(24-15)23-14-6-4-13(5-7-14)18(19,20)21/h5-10H,4H2,1-3H3,(H,24,25);5-10,18H,4H2,1-3H3,(H,23,24);4-9H,1-3H3,(H,23,24)
InChIKeyLNTFKOCWXAPNDR-UHFFFAOYSA-N
XLogP13.41
TPSA245.79 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.12
LogP ≤ 513.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate?
The IUPAC name of 1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate (CID 122555254) is 1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate.
What is the SMILES notation for 1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate?
The canonical SMILES for 1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate is CC(=O)n1nc(C)c(-c2cncc(Nc3ccc(C(F)(F)F)cc3)n2)c1C.CCOC(=O)n1nc(C)c(-c2cncc(Nc3ccc(C(F)(F)F)cc3)n2)c1C.CCOC(=O)n1nc(C)c(-c2cncc(Nc3ccc(OC(F)F)cc3)n2)c1C.
What is the InChIKey of 1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate?
The InChIKey is LNTFKOCWXAPNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2.C19H19F2N5O3.C18H16F3N5O/c1-4-29-18(28)27-12(3)17(11(2)26-27)15-9-23-10-16(25-15)24-14-7-5-13(6-8-14)19(20,21)22;1-4-28-19(27)26-12(3)17(11(2)25-26)15-9-22-10-16(24-15)23-13-5-7-14(8-6-13)29-18(20)21;1-10-17(11(2)26(25-10)12(3)27)15-8-22-9-16(24-15)23-14-6-4-13(5-7-14)18(19,20)21/h5-10H,4H2,1-3H3,(H,24,25);5-10,18H,4H2,1-3H3,(H,23,24);4-9H,1-3H3,(H,23,24).
What are the key properties of 1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate?
1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate has a molecular weight of 1184.12 g/mol, XLogP of 13.41, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 122555254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).