1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane

C60H74BBrN14O13S3 — CID 159440820

IUPAC1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane
SMILESC.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CS(=O)Cc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1-c1cn[nH]c1.CS(=O)Cc1cc([N+](=O)[O-])ccc1-c1cnn(C(=O)OC(C)(C)C)c1.CS(=O)Cc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C21H20N8OS.C16H19N3O5S.C14H23BN2O4.C8H8BrNO3S.CH4/c1-31(30)12-13-6-17(4-5-18(13)15-9-23-24-10-15)26-19-7-20(27-16-2-3-16)29-21(28-19)14(8-22)11-25-29;1-16(2,3)24-15(20)18-9-12(8-17-18)14-6-5-13(19(21)22)7-11(14)10-25(4)23;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-14(13)5-6-4-7(10(11)12)2-3-8(6)9;/h4-7,9-11,16,27H,2-3,12H2,1H3,(H,23,24)(H,26,28);5-9H,10H2,1-4H3;8-9H,1-7H3;2-4H,5H2,1H3;1H4
InChIKeyLSDNGYOWWFZHAT-UHFFFAOYSA-N
MW1386.25 g/mol
LogP11.14
Rot. Bonds15

About 1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane

1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane (PubChem CID 159440820) has the molecular formula C60H74BBrN14O13S3 and a molecular weight of 1386.25 g/mol. Its IUPAC name is 1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane.

Molecular Properties

Compound Name1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane
PubChem CID159440820
Molecular FormulaC60H74BBrN14O13S3
Molecular Weight1386.25 g/mol
Exact Mass1384.40
IUPAC Name1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane
SMILESC.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CS(=O)Cc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1-c1cn[nH]c1.CS(=O)Cc1cc([N+](=O)[O-])ccc1-c1cnn(C(=O)OC(C)(C)C)c1.CS(=O)Cc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C21H20N8OS.C16H19N3O5S.C14H23BN2O4.C8H8BrNO3S.CH4/c1-31(30)12-13-6-17(4-5-18(13)15-9-23-24-10-15)26-19-7-20(27-16-2-3-16)29-21(28-19)14(8-22)11-25-29;1-16(2,3)24-15(20)18-9-12(8-17-18)14-6-5-13(19(21)22)7-11(14)10-25(4)23;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-14(13)5-6-4-7(10(11)12)2-3-8(6)9;/h4-7,9-11,16,27H,2-3,12H2,1H3,(H,23,24)(H,26,28);5-9H,10H2,1-4H3;8-9H,1-7H3;2-4H,5H2,1H3;1H4
InChIKeyLSDNGYOWWFZHAT-UHFFFAOYSA-N
XLogP11.14
TPSA350.91 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001386.25
LogP ≤ 511.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-[(1-aminocyclopropyl)methoxy]-3-(methylsulfinylmethyl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 159530497
5-[4-[(3R)-3-aminopiperidin-1-yl]-3-[[(R)-methylsulfinyl]methyl]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 175688560
1-(5-bromo-6-methyl-2-pyridinyl)-3-[(3-methoxy-2-methylphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;3-[(3-methoxy-2-methylphenyl)methyl]-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one
CID 161259214
(3S)-1-[4-bromo-3-(dimethylamino)phenyl]-3-(4-fluorophenyl)butan-1-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-1-[3-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-(4-fluorophenyl)butan-1-one
CID 162045090
3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 158849563
N-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide
CID 157049318
tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate
CID 90178249
N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]propanamide
CID 166419722
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetamide
CID 127045544
1-[(2S)-5-(4-amino-2-fluorophenoxy)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-5-(2-fluoro-4-nitrophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;tert-butyl 4-[4-[(2S)-1-acetyl-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;1,2-difluoro-4-nitrobenzene;1-[(2S)-5-(2-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;2,2,2-trifluoroacetic acid
CID 157415908
tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 174087001
tert-butyl (3S)-3-[(7-methylsulfinyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate
CID 58972366

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane?
The IUPAC name of 1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane (CID 159440820) is 1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane.
What is the SMILES notation for 1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane?
The canonical SMILES for 1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane is C.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CS(=O)Cc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1-c1cn[nH]c1.CS(=O)Cc1cc([N+](=O)[O-])ccc1-c1cnn(C(=O)OC(C)(C)C)c1.CS(=O)Cc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane?
The InChIKey is LSDNGYOWWFZHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8OS.C16H19N3O5S.C14H23BN2O4.C8H8BrNO3S.CH4/c1-31(30)12-13-6-17(4-5-18(13)15-9-23-24-10-15)26-19-7-20(27-16-2-3-16)29-21(28-19)14(8-22)11-25-29;1-16(2,3)24-15(20)18-9-12(8-17-18)14-6-5-13(19(21)22)7-11(14)10-25(4)23;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-14(13)5-6-4-7(10(11)12)2-3-8(6)9;/h4-7,9-11,16,27H,2-3,12H2,1H3,(H,23,24)(H,26,28);5-9H,10H2,1-4H3;8-9H,1-7H3;2-4H,5H2,1H3;1H4.
What are the key properties of 1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane?
1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane has a molecular weight of 1386.25 g/mol, XLogP of 11.14, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(methylsulfinylmethyl)-4-nitrobenzene;tert-butyl 4-[2-(methylsulfinylmethyl)-4-nitrophenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;7-(cyclopropylamino)-5-[3-(methylsulfinylmethyl)-4-(1H-pyrazol-4-yl)anilino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;methane is sourced from PubChem (CID 159440820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).