[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-(2-methylsulfonylethyl)aniline;1-(2-methylsulfonylethyl)-4-nitrobenzene;1-[4-(2-methylsulfonylethyl)phenyl]propan-2-one;(4-nitrophenyl)methanamine;(4-nitrophenyl)methanol;2-[(4-nitrophenyl)methyl]isoindole-1,3-dione;(4-nitrophenyl)methyl methanesulfonate

C81H92ClN11O23S4 — CID 161451100

IUPAC[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-(2-methylsulfonylethyl)aniline;1-(2-methylsulfonylethyl)-4-nitrobenzene;1-[4-(2-methylsulfonylethyl)phenyl]propan-2-one;(4-nitrophenyl)methanamine;(4-nitrophenyl)methanol;2-[(4-nitrophenyl)methyl]isoindole-1,3-dione;(4-nitrophenyl)methyl methanesulfonate
SMILESCC(=O)Cc1ccc(CCS(C)(=O)=O)cc1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.CS(=O)(=O)CCc1ccc(N)cc1.CS(=O)(=O)CCc1ccc([N+](=O)[O-])cc1.CS(=O)(=O)OCc1ccc([N+](=O)[O-])cc1.NCc1ccc([N+](=O)[O-])cc1.O=C1c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(CO)cc1
InChIInChI=1S/C15H10N2O4.C14H18ClN3.C12H16O3S.C9H11NO4S.C9H13NO2S.C8H9NO5S.C7H8N2O2.C7H7NO3/c18-14-12-3-1-2-4-13(12)15(19)16(14)9-10-5-7-11(8-6-10)17(20)21;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11;1-10(13)9-12-5-3-11(4-6-12)7-8-16(2,14)15;1-15(13,14)7-6-8-2-4-9(5-3-8)10(11)12;1-13(11,12)7-6-8-2-4-9(10)5-3-8;1-15(12,13)14-6-7-2-4-8(5-3-7)9(10)11;8-5-6-1-3-7(4-2-6)9(10)11;9-5-6-1-3-7(4-2-6)8(10)11/h1-8H,9H2;4-8H,9,16H2,1-3H3;3-6H,7-9H2,1-2H3;2-5H,6-7H2,1H3;2-5H,6-7,10H2,1H3;2-5H,6H2,1H3;1-4H,5,8H2;1-4,9H,5H2
InChIKeyWANQWYGUGMZWTR-UHFFFAOYSA-N
MW1751.40 g/mol
LogP12.33
Rot. Bonds25

About [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-(2-methylsulfonylethyl)aniline;1-(2-methylsulfonylethyl)-4-nitrobenzene;1-[4-(2-methylsulfonylethyl)phenyl]propan-2-one;(4-nitrophenyl)methanamine;(4-nitrophenyl)methanol;2-[(4-nitrophenyl)methyl]isoindole-1,3-dione;(4-nitrophenyl)methyl methanesulfonate

[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-(2-methylsulfonylethyl)aniline;1-(2-methylsulfonylethyl)-4-nitrobenzene;1-[4-(2-methylsulfonylethyl)phenyl]propan-2-one;(4-nitrophenyl)methanamine;(4-nitrophenyl)methanol;2-[(4-nitrophenyl)methyl]isoindole-1,3-dione;(4-nitrophenyl)methyl methanesulfonate (PubChem CID 161451100) has the molecular formula C81H92ClN11O23S4 and a molecular weight of 1751.40 g/mol. Its IUPAC name is [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-(2-methylsulfonylethyl)aniline;1-(2-methylsulfonylethyl)-4-nitrobenzene;1-[4-(2-methylsulfonylethyl)phenyl]propan-2-one;(4-nitrophenyl)methanamine;(4-nitrophenyl)methanol;2-[(4-nitrophenyl)methyl]isoindole-1,3-dione;(4-nitrophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-(2-methylsulfonylethyl)aniline;1-(2-methylsulfonylethyl)-4-nitrobenzene;1-[4-(2-methylsulfonylethyl)phenyl]propan-2-one;(4-nitrophenyl)methanamine;(4-nitrophenyl)methanol;2-[(4-nitrophenyl)methyl]isoindole-1,3-dione;(4-nitrophenyl)methyl methanesulfonate
PubChem CID161451100
Molecular FormulaC81H92ClN11O23S4
Molecular Weight1751.40 g/mol
Exact Mass1749.49
IUPAC Name[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-(2-methylsulfonylethyl)aniline;1-(2-methylsulfonylethyl)-4-nitrobenzene;1-[4-(2-methylsulfonylethyl)phenyl]propan-2-one;(4-nitrophenyl)methanamine;(4-nitrophenyl)methanol;2-[(4-nitrophenyl)methyl]isoindole-1,3-dione;(4-nitrophenyl)methyl methanesulfonate
SMILESCC(=O)Cc1ccc(CCS(C)(=O)=O)cc1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.CS(=O)(=O)CCc1ccc(N)cc1.CS(=O)(=O)CCc1ccc([N+](=O)[O-])cc1.CS(=O)(=O)OCc1ccc([N+](=O)[O-])cc1.NCc1ccc([N+](=O)[O-])cc1.O=C1c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(CO)cc1
InChIInChI=1S/C15H10N2O4.C14H18ClN3.C12H16O3S.C9H11NO4S.C9H13NO2S.C8H9NO5S.C7H8N2O2.C7H7NO3/c18-14-12-3-1-2-4-13(12)15(19)16(14)9-10-5-7-11(8-6-10)17(20)21;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11;1-10(13)9-12-5-3-11(4-6-12)7-8-16(2,14)15;1-15(13,14)7-6-8-2-4-9(5-3-8)10(11)12;1-13(11,12)7-6-8-2-4-9(10)5-3-8;1-15(12,13)14-6-7-2-4-8(5-3-7)9(10)11;8-5-6-1-3-7(4-2-6)9(10)11;9-5-6-1-3-7(4-2-6)8(10)11/h1-8H,9H2;4-8H,9,16H2,1-3H3;3-6H,7-9H2,1-2H3;2-5H,6-7H2,1H3;2-5H,6-7,10H2,1H3;2-5H,6H2,1H3;1-4H,5,8H2;1-4,9H,5H2
InChIKeyWANQWYGUGMZWTR-UHFFFAOYSA-N
XLogP12.33
TPSA532.05 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001751.40
LogP ≤ 512.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-amino-2-fluorophenyl)methanol;4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1-[3-fluoro-4-(hydroxymethyl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;4-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxobutyl]-2-fluorobenzaldehyde;1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-2-one;(2-fluoro-4-nitrophenyl)methanol;methyl 2-fluoro-4-nitrobenzoate
CID 160580449
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid
CID 67498571
4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;3-fluoro-4-(2-methoxyethoxy)aniline;2-fluoro-1-(2-methoxyethoxy)-4-nitrobenzene;phenyl N-[3-fluoro-4-(2-methoxyethoxy)phenyl]carbamate;hydrochloride
CID 161018803
2-[(5-amino-2-pyridinyl)amino]ethanol;2-chloro-5-nitropyridine;4-[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]-1-[6-(2-hydroxyethylamino)-3-pyridinyl]butan-2-one;[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[6-(2-hydroxyethylamino)-3-pyridinyl]propan-2-one;2-[(5-nitro-2-pyridinyl)amino]ethanol;hydrochloride
CID 157461240
(4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 19590647
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
2-(4-aminophenyl)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]acetamide
CID 110452122
2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione
CID 16796676
1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine
CID 89036752
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide
CID 7484162
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid
CID 159849106

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-(2-methylsulfonylethyl)aniline;1-(2-methylsulfonylethyl)-4-nitrobenzene;1-[4-(2-methylsulfonylethyl)phenyl]propan-2-one;(4-nitrophenyl)methanamine;(4-nitrophenyl)methanol;2-[(4-nitrophenyl)methyl]isoindole-1,3-dione;(4-nitrophenyl)methyl methanesulfonate?
The IUPAC name of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-(2-methylsulfonylethyl)aniline;1-(2-methylsulfonylethyl)-4-nitrobenzene;1-[4-(2-methylsulfonylethyl)phenyl]propan-2-one;(4-nitrophenyl)methanamine;(4-nitrophenyl)methanol;2-[(4-nitrophenyl)methyl]isoindole-1,3-dione;(4-nitrophenyl)methyl methanesulfonate (CID 161451100) is [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-(2-methylsulfonylethyl)aniline;1-(2-methylsulfonylethyl)-4-nitrobenzene;1-[4-(2-methylsulfonylethyl)phenyl]propan-2-one;(4-nitrophenyl)methanamine;(4-nitrophenyl)methanol;2-[(4-nitrophenyl)methyl]isoindole-1,3-dione;(4-nitrophenyl)methyl methanesulfonate.
What is the SMILES notation for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-(2-methylsulfonylethyl)aniline;1-(2-methylsulfonylethyl)-4-nitrobenzene;1-[4-(2-methylsulfonylethyl)phenyl]propan-2-one;(4-nitrophenyl)methanamine;(4-nitrophenyl)methanol;2-[(4-nitrophenyl)methyl]isoindole-1,3-dione;(4-nitrophenyl)methyl methanesulfonate?
The canonical SMILES for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-(2-methylsulfonylethyl)aniline;1-(2-methylsulfonylethyl)-4-nitrobenzene;1-[4-(2-methylsulfonylethyl)phenyl]propan-2-one;(4-nitrophenyl)methanamine;(4-nitrophenyl)methanol;2-[(4-nitrophenyl)methyl]isoindole-1,3-dione;(4-nitrophenyl)methyl methanesulfonate is CC(=O)Cc1ccc(CCS(C)(=O)=O)cc1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.CS(=O)(=O)CCc1ccc(N)cc1.CS(=O)(=O)CCc1ccc([N+](=O)[O-])cc1.CS(=O)(=O)OCc1ccc([N+](=O)[O-])cc1.NCc1ccc([N+](=O)[O-])cc1.O=C1c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(CO)cc1.
What is the InChIKey of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-(2-methylsulfonylethyl)aniline;1-(2-methylsulfonylethyl)-4-nitrobenzene;1-[4-(2-methylsulfonylethyl)phenyl]propan-2-one;(4-nitrophenyl)methanamine;(4-nitrophenyl)methanol;2-[(4-nitrophenyl)methyl]isoindole-1,3-dione;(4-nitrophenyl)methyl methanesulfonate?
The InChIKey is WANQWYGUGMZWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4.C14H18ClN3.C12H16O3S.C9H11NO4S.C9H13NO2S.C8H9NO5S.C7H8N2O2.C7H7NO3/c18-14-12-3-1-2-4-13(12)15(19)16(14)9-10-5-7-11(8-6-10)17(20)21;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11;1-10(13)9-12-5-3-11(4-6-12)7-8-16(2,14)15;1-15(13,14)7-6-8-2-4-9(5-3-8)10(11)12;1-13(11,12)7-6-8-2-4-9(10)5-3-8;1-15(12,13)14-6-7-2-4-8(5-3-7)9(10)11;8-5-6-1-3-7(4-2-6)9(10)11;9-5-6-1-3-7(4-2-6)8(10)11/h1-8H,9H2;4-8H,9,16H2,1-3H3;3-6H,7-9H2,1-2H3;2-5H,6-7H2,1H3;2-5H,6-7,10H2,1H3;2-5H,6H2,1H3;1-4H,5,8H2;1-4,9H,5H2.
What are the key properties of [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-(2-methylsulfonylethyl)aniline;1-(2-methylsulfonylethyl)-4-nitrobenzene;1-[4-(2-methylsulfonylethyl)phenyl]propan-2-one;(4-nitrophenyl)methanamine;(4-nitrophenyl)methanol;2-[(4-nitrophenyl)methyl]isoindole-1,3-dione;(4-nitrophenyl)methyl methanesulfonate?
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-(2-methylsulfonylethyl)aniline;1-(2-methylsulfonylethyl)-4-nitrobenzene;1-[4-(2-methylsulfonylethyl)phenyl]propan-2-one;(4-nitrophenyl)methanamine;(4-nitrophenyl)methanol;2-[(4-nitrophenyl)methyl]isoindole-1,3-dione;(4-nitrophenyl)methyl methanesulfonate has a molecular weight of 1751.40 g/mol, XLogP of 12.33, 25 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;4-(2-methylsulfonylethyl)aniline;1-(2-methylsulfonylethyl)-4-nitrobenzene;1-[4-(2-methylsulfonylethyl)phenyl]propan-2-one;(4-nitrophenyl)methanamine;(4-nitrophenyl)methanol;2-[(4-nitrophenyl)methyl]isoindole-1,3-dione;(4-nitrophenyl)methyl methanesulfonate is sourced from PubChem (CID 161451100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).