1-bromo-3-nitrobenzene;tert-butyl 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carboxylate;1,3-dimethyl-4-(3-nitrophenyl)pyrazole;3-(1,3-dimethylpyrazol-4-yl)aniline;3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile

C66H79BrN16O6 — CID 161374012

IUPAC1-bromo-3-nitrobenzene;tert-butyl 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carboxylate;1,3-dimethyl-4-(3-nitrophenyl)pyrazole;3-(1,3-dimethylpyrazol-4-yl)aniline;3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile
SMILESCc1nn(C)cc1-c1cccc(N)c1.Cc1nn(C)cc1-c1cccc(NCC2CCN(C#N)C2)c1.Cc1nn(C)cc1-c1cccc(NCC2CCN(C(=O)OC(C)(C)C)C2)c1.Cc1nn(C)cc1-c1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(Br)c1
InChIInChI=1S/C21H30N4O2.C17H21N5.C11H11N3O2.C11H13N3.C6H4BrNO2/c1-15-19(14-24(5)23-15)17-7-6-8-18(11-17)22-12-16-9-10-25(13-16)20(26)27-21(2,3)4;1-13-17(11-21(2)20-13)15-4-3-5-16(8-15)19-9-14-6-7-22(10-14)12-18;1-8-11(7-13(2)12-8)9-4-3-5-10(6-9)14(15)16;1-8-11(7-14(2)13-8)9-4-3-5-10(12)6-9;7-5-2-1-3-6(4-5)8(9)10/h6-8,11,14,16,22H,9-10,12-13H2,1-5H3;3-5,8,11,14,19H,6-7,9-10H2,1-2H3;3-7H,1-2H3;3-7H,12H2,1-2H3;1-4H
InChIKeyVQVNFTBEJAVMFA-UHFFFAOYSA-N
MW1272.37 g/mol
LogP13.31
Rot. Bonds12

About 1-bromo-3-nitrobenzene;tert-butyl 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carboxylate;1,3-dimethyl-4-(3-nitrophenyl)pyrazole;3-(1,3-dimethylpyrazol-4-yl)aniline;3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile

1-bromo-3-nitrobenzene;tert-butyl 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carboxylate;1,3-dimethyl-4-(3-nitrophenyl)pyrazole;3-(1,3-dimethylpyrazol-4-yl)aniline;3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile (PubChem CID 161374012) has the molecular formula C66H79BrN16O6 and a molecular weight of 1272.37 g/mol. Its IUPAC name is 1-bromo-3-nitrobenzene;tert-butyl 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carboxylate;1,3-dimethyl-4-(3-nitrophenyl)pyrazole;3-(1,3-dimethylpyrazol-4-yl)aniline;3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name1-bromo-3-nitrobenzene;tert-butyl 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carboxylate;1,3-dimethyl-4-(3-nitrophenyl)pyrazole;3-(1,3-dimethylpyrazol-4-yl)aniline;3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile
PubChem CID161374012
Molecular FormulaC66H79BrN16O6
Molecular Weight1272.37 g/mol
Exact Mass1270.56
IUPAC Name1-bromo-3-nitrobenzene;tert-butyl 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carboxylate;1,3-dimethyl-4-(3-nitrophenyl)pyrazole;3-(1,3-dimethylpyrazol-4-yl)aniline;3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile
SMILESCc1nn(C)cc1-c1cccc(N)c1.Cc1nn(C)cc1-c1cccc(NCC2CCN(C#N)C2)c1.Cc1nn(C)cc1-c1cccc(NCC2CCN(C(=O)OC(C)(C)C)C2)c1.Cc1nn(C)cc1-c1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(Br)c1
InChIInChI=1S/C21H30N4O2.C17H21N5.C11H11N3O2.C11H13N3.C6H4BrNO2/c1-15-19(14-24(5)23-15)17-7-6-8-18(11-17)22-12-16-9-10-25(13-16)20(26)27-21(2,3)4;1-13-17(11-21(2)20-13)15-4-3-5-16(8-15)19-9-14-6-7-22(10-14)12-18;1-8-11(7-13(2)12-8)9-4-3-5-10(6-9)14(15)16;1-8-11(7-14(2)13-8)9-4-3-5-10(12)6-9;7-5-2-1-3-6(4-5)8(9)10/h6-8,11,14,16,22H,9-10,12-13H2,1-5H3;3-5,8,11,14,19H,6-7,9-10H2,1-2H3;3-7H,1-2H3;3-7H,12H2,1-2H3;1-4H
InChIKeyVQVNFTBEJAVMFA-UHFFFAOYSA-N
XLogP13.31
TPSA264.21 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.37
LogP ≤ 513.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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

1-bromo-3-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;iron;4-(3-nitrophenyl)-1H-pyrazole;3-(1H-pyrazol-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 159152713
1-bromo-3-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;iron;4-(3-nitrosophenyl)-1H-pyrazole;3-(1H-pyrazol-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 161906230
1-bromo-3-nitrobenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;iron;methane;4-(3-nitrophenyl)-1H-pyrazole;3-(1H-pyrazol-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 162250149
4-bromoaniline;tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate;1-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;4-(1-methylpyrazol-4-yl)aniline
CID 167614933
4-bromo-2-nitro-1-phenylbenzene;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(3-nitro-4-phenylphenyl)-1H-pyrazole;2-phenyl-5-(1H-pyrazol-4-yl)aniline
CID 167642451

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-nitrobenzene;tert-butyl 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carboxylate;1,3-dimethyl-4-(3-nitrophenyl)pyrazole;3-(1,3-dimethylpyrazol-4-yl)aniline;3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile?
The IUPAC name of 1-bromo-3-nitrobenzene;tert-butyl 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carboxylate;1,3-dimethyl-4-(3-nitrophenyl)pyrazole;3-(1,3-dimethylpyrazol-4-yl)aniline;3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile (CID 161374012) is 1-bromo-3-nitrobenzene;tert-butyl 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carboxylate;1,3-dimethyl-4-(3-nitrophenyl)pyrazole;3-(1,3-dimethylpyrazol-4-yl)aniline;3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 1-bromo-3-nitrobenzene;tert-butyl 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carboxylate;1,3-dimethyl-4-(3-nitrophenyl)pyrazole;3-(1,3-dimethylpyrazol-4-yl)aniline;3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 1-bromo-3-nitrobenzene;tert-butyl 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carboxylate;1,3-dimethyl-4-(3-nitrophenyl)pyrazole;3-(1,3-dimethylpyrazol-4-yl)aniline;3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile is Cc1nn(C)cc1-c1cccc(N)c1.Cc1nn(C)cc1-c1cccc(NCC2CCN(C#N)C2)c1.Cc1nn(C)cc1-c1cccc(NCC2CCN(C(=O)OC(C)(C)C)C2)c1.Cc1nn(C)cc1-c1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-nitrobenzene;tert-butyl 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carboxylate;1,3-dimethyl-4-(3-nitrophenyl)pyrazole;3-(1,3-dimethylpyrazol-4-yl)aniline;3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile?
The InChIKey is VQVNFTBEJAVMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.C17H21N5.C11H11N3O2.C11H13N3.C6H4BrNO2/c1-15-19(14-24(5)23-15)17-7-6-8-18(11-17)22-12-16-9-10-25(13-16)20(26)27-21(2,3)4;1-13-17(11-21(2)20-13)15-4-3-5-16(8-15)19-9-14-6-7-22(10-14)12-18;1-8-11(7-13(2)12-8)9-4-3-5-10(6-9)14(15)16;1-8-11(7-14(2)13-8)9-4-3-5-10(12)6-9;7-5-2-1-3-6(4-5)8(9)10/h6-8,11,14,16,22H,9-10,12-13H2,1-5H3;3-5,8,11,14,19H,6-7,9-10H2,1-2H3;3-7H,1-2H3;3-7H,12H2,1-2H3;1-4H.
What are the key properties of 1-bromo-3-nitrobenzene;tert-butyl 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carboxylate;1,3-dimethyl-4-(3-nitrophenyl)pyrazole;3-(1,3-dimethylpyrazol-4-yl)aniline;3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile?
1-bromo-3-nitrobenzene;tert-butyl 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carboxylate;1,3-dimethyl-4-(3-nitrophenyl)pyrazole;3-(1,3-dimethylpyrazol-4-yl)aniline;3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile has a molecular weight of 1272.37 g/mol, XLogP of 13.31, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-nitrobenzene;tert-butyl 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carboxylate;1,3-dimethyl-4-(3-nitrophenyl)pyrazole;3-(1,3-dimethylpyrazol-4-yl)aniline;3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 161374012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).