4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine

C115H129F2N17O3 — CID 161427915

IUPAC4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine
SMILESCC(C)(C)c1cccc(C(=O)Cc2cccc(C#N)c2)c1.COc1ccc(-c2ccc3ccn(C(C)C)c3c2)cc1.Cc1cc2cc(-c3cnn(C)c3)c(C#N)cc2n1C(C)C.Cc1cc2cc(-c3cnn(C)c3)c(C(F)F)cc2n1C(C)C.Cc1cc2cc(-c3cnn(C)c3)ncc2n1C(C)C.Cn1cc(-c2ccc(C(=O)C(C)(C)C)cc2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)cn1
InChIInChI=1S/C19H19NO.C18H19NO.C17H19F2N3.C17H18N4.C15H18N4.C15H18N2O.C14H18N2/c1-19(2,3)17-9-5-8-16(12-17)18(21)11-14-6-4-7-15(10-14)13-20;1-13(2)19-11-10-15-4-5-16(12-18(15)19)14-6-8-17(20-3)9-7-14;1-10(2)22-11(3)5-12-6-14(13-8-20-21(4)9-13)15(17(18)19)7-16(12)22;1-11(2)21-12(3)5-13-6-16(14(8-18)7-17(13)21)15-9-19-20(4)10-15;1-10(2)19-11(3)5-12-6-14(16-8-15(12)19)13-7-17-18(4)9-13;1-15(2,3)14(18)12-7-5-11(6-8-12)13-9-16-17(4)10-13;1-14(2,3)13-7-5-6-11(8-13)12-9-15-16(4)10-12/h4-10,12H,11H2,1-3H3;4-13H,1-3H3;5-10,17H,1-4H3;5-7,9-11H,1-4H3;5-10H,1-4H3;5-10H,1-4H3;5-10H,1-4H3
InChIKeyVXPQTIZBFULBLM-UHFFFAOYSA-N
MW1835.41 g/mol
LogP27.88
Rot. Bonds16

About 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine

4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine (PubChem CID 161427915) has the molecular formula C115H129F2N17O3 and a molecular weight of 1835.41 g/mol. Its IUPAC name is 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine
PubChem CID161427915
Molecular FormulaC115H129F2N17O3
Molecular Weight1835.41 g/mol
Exact Mass1834.04
IUPAC Name4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine
SMILESCC(C)(C)c1cccc(C(=O)Cc2cccc(C#N)c2)c1.COc1ccc(-c2ccc3ccn(C(C)C)c3c2)cc1.Cc1cc2cc(-c3cnn(C)c3)c(C#N)cc2n1C(C)C.Cc1cc2cc(-c3cnn(C)c3)c(C(F)F)cc2n1C(C)C.Cc1cc2cc(-c3cnn(C)c3)ncc2n1C(C)C.Cn1cc(-c2ccc(C(=O)C(C)(C)C)cc2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)cn1
InChIInChI=1S/C19H19NO.C18H19NO.C17H19F2N3.C17H18N4.C15H18N4.C15H18N2O.C14H18N2/c1-19(2,3)17-9-5-8-16(12-17)18(21)11-14-6-4-7-15(10-14)13-20;1-13(2)19-11-10-15-4-5-16(12-18(15)19)14-6-8-17(20-3)9-7-14;1-10(2)22-11(3)5-12-6-14(13-8-20-21(4)9-13)15(17(18)19)7-16(12)22;1-11(2)21-12(3)5-13-6-16(14(8-18)7-17(13)21)15-9-19-20(4)10-15;1-10(2)19-11(3)5-12-6-14(16-8-15(12)19)13-7-17-18(4)9-13;1-15(2,3)14(18)12-7-5-11(6-8-12)13-9-16-17(4)10-13;1-14(2,3)13-7-5-6-11(8-13)12-9-15-16(4)10-12/h4-10,12H,11H2,1-3H3;4-13H,1-3H3;5-10,17H,1-4H3;5-7,9-11H,1-4H3;5-10H,1-4H3;5-10H,1-4H3;5-10H,1-4H3
InChIKeyVXPQTIZBFULBLM-UHFFFAOYSA-N
XLogP27.88
TPSA212.66 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms137
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001835.41
LogP ≤ 527.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine?
The IUPAC name of 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine (CID 161427915) is 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine.
What is the SMILES notation for 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine?
The canonical SMILES for 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine is CC(C)(C)c1cccc(C(=O)Cc2cccc(C#N)c2)c1.COc1ccc(-c2ccc3ccn(C(C)C)c3c2)cc1.Cc1cc2cc(-c3cnn(C)c3)c(C#N)cc2n1C(C)C.Cc1cc2cc(-c3cnn(C)c3)c(C(F)F)cc2n1C(C)C.Cc1cc2cc(-c3cnn(C)c3)ncc2n1C(C)C.Cn1cc(-c2ccc(C(=O)C(C)(C)C)cc2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)cn1.
What is the InChIKey of 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine?
The InChIKey is VXPQTIZBFULBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO.C18H19NO.C17H19F2N3.C17H18N4.C15H18N4.C15H18N2O.C14H18N2/c1-19(2,3)17-9-5-8-16(12-17)18(21)11-14-6-4-7-15(10-14)13-20;1-13(2)19-11-10-15-4-5-16(12-18(15)19)14-6-8-17(20-3)9-7-14;1-10(2)22-11(3)5-12-6-14(13-8-20-21(4)9-13)15(17(18)19)7-16(12)22;1-11(2)21-12(3)5-13-6-16(14(8-18)7-17(13)21)15-9-19-20(4)10-15;1-10(2)19-11(3)5-12-6-14(16-8-15(12)19)13-7-17-18(4)9-13;1-15(2,3)14(18)12-7-5-11(6-8-12)13-9-16-17(4)10-13;1-14(2,3)13-7-5-6-11(8-13)12-9-15-16(4)10-12/h4-10,12H,11H2,1-3H3;4-13H,1-3H3;5-10,17H,1-4H3;5-7,9-11H,1-4H3;5-10H,1-4H3;5-10H,1-4H3;5-10H,1-4H3.
What are the key properties of 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine?
4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine has a molecular weight of 1835.41 g/mol, XLogP of 27.88, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;6-(4-methoxyphenyl)-1-propan-2-ylindole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine is sourced from PubChem (CID 161427915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).