1-azido-3-[[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methyl]urea;3-(azidomethyl)-5-tert-butyl-1-(4-methylphenyl)pyrazole;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanamine;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanol;ethyl 5-tert-butyl-1-(4-methylphenyl)pyrazole-3-carboxylate;ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate;(4-methylphenyl)hydrazine

C95H129N21O8 — CID 161153992

IUPAC1-azido-3-[[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methyl]urea;3-(azidomethyl)-5-tert-butyl-1-(4-methylphenyl)pyrazole;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanamine;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanol;ethyl 5-tert-butyl-1-(4-methylphenyl)pyrazole-3-carboxylate;ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate;(4-methylphenyl)hydrazine
SMILESCCOC(=O)/C(O)=C/C(=O)C(C)(C)C.CCOC(=O)c1cc(C(C)(C)C)n(-c2ccc(C)cc2)n1.Cc1ccc(-n2nc(CN)cc2C(C)(C)C)cc1.Cc1ccc(-n2nc(CN=[N+]=[N-])cc2C(C)(C)C)cc1.Cc1ccc(-n2nc(CNC(=O)NN=[N+]=[N-])cc2C(C)(C)C)cc1.Cc1ccc(-n2nc(CO)cc2C(C)(C)C)cc1.Cc1ccc(NN)cc1
InChIInChI=1S/C17H22N2O2.C16H21N7O.C15H19N5.C15H21N3.C15H20N2O.C10H16O4.C7H10N2/c1-6-21-16(20)14-11-15(17(3,4)5)19(18-14)13-9-7-12(2)8-10-13;1-11-5-7-13(8-6-11)23-14(16(2,3)4)9-12(20-23)10-18-15(24)19-22-21-17;1-11-5-7-13(8-6-11)20-14(15(2,3)4)9-12(18-20)10-17-19-16;1-11-5-7-13(8-6-11)18-14(15(2,3)4)9-12(10-16)17-18;1-11-5-7-13(8-6-11)17-14(15(2,3)4)9-12(10-18)16-17;1-5-14-9(13)7(11)6-8(12)10(2,3)4;1-6-2-4-7(9-8)5-3-6/h7-11H,6H2,1-5H3;5-9H,10H2,1-4H3,(H2,18,19,24);5-9H,10H2,1-4H3;5-9H,10,16H2,1-4H3;5-9,18H,10H2,1-4H3;6,11H,5H2,1-4H3;2-5,9H,8H2,1H3/b;;;;;7-6-;
InChIKeyUPBCSDUXQYRAQE-PWNLAPLXSA-N
MW1693.22 g/mol
LogP20.24
Rot. Bonds18

About 1-azido-3-[[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methyl]urea;3-(azidomethyl)-5-tert-butyl-1-(4-methylphenyl)pyrazole;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanamine;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanol;ethyl 5-tert-butyl-1-(4-methylphenyl)pyrazole-3-carboxylate;ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate;(4-methylphenyl)hydrazine

1-azido-3-[[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methyl]urea;3-(azidomethyl)-5-tert-butyl-1-(4-methylphenyl)pyrazole;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanamine;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanol;ethyl 5-tert-butyl-1-(4-methylphenyl)pyrazole-3-carboxylate;ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate;(4-methylphenyl)hydrazine (PubChem CID 161153992) has the molecular formula C95H129N21O8 and a molecular weight of 1693.22 g/mol. Its IUPAC name is 1-azido-3-[[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methyl]urea;3-(azidomethyl)-5-tert-butyl-1-(4-methylphenyl)pyrazole;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanamine;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanol;ethyl 5-tert-butyl-1-(4-methylphenyl)pyrazole-3-carboxylate;ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate;(4-methylphenyl)hydrazine.

Molecular Properties

Compound Name1-azido-3-[[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methyl]urea;3-(azidomethyl)-5-tert-butyl-1-(4-methylphenyl)pyrazole;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanamine;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanol;ethyl 5-tert-butyl-1-(4-methylphenyl)pyrazole-3-carboxylate;ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate;(4-methylphenyl)hydrazine
PubChem CID161153992
Molecular FormulaC95H129N21O8
Molecular Weight1693.22 g/mol
Exact Mass1692.03
IUPAC Name1-azido-3-[[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methyl]urea;3-(azidomethyl)-5-tert-butyl-1-(4-methylphenyl)pyrazole;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanamine;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanol;ethyl 5-tert-butyl-1-(4-methylphenyl)pyrazole-3-carboxylate;ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate;(4-methylphenyl)hydrazine
SMILESCCOC(=O)/C(O)=C/C(=O)C(C)(C)C.CCOC(=O)c1cc(C(C)(C)C)n(-c2ccc(C)cc2)n1.Cc1ccc(-n2nc(CN)cc2C(C)(C)C)cc1.Cc1ccc(-n2nc(CN=[N+]=[N-])cc2C(C)(C)C)cc1.Cc1ccc(-n2nc(CNC(=O)NN=[N+]=[N-])cc2C(C)(C)C)cc1.Cc1ccc(-n2nc(CO)cc2C(C)(C)C)cc1.Cc1ccc(NN)cc1
InChIInChI=1S/C17H22N2O2.C16H21N7O.C15H19N5.C15H21N3.C15H20N2O.C10H16O4.C7H10N2/c1-6-21-16(20)14-11-15(17(3,4)5)19(18-14)13-9-7-12(2)8-10-13;1-11-5-7-13(8-6-11)23-14(16(2,3)4)9-12(20-23)10-18-15(24)19-22-21-17;1-11-5-7-13(8-6-11)20-14(15(2,3)4)9-12(18-20)10-17-19-16;1-11-5-7-13(8-6-11)18-14(15(2,3)4)9-12(10-16)17-18;1-11-5-7-13(8-6-11)17-14(15(2,3)4)9-12(10-18)16-17;1-5-14-9(13)7(11)6-8(12)10(2,3)4;1-6-2-4-7(9-8)5-3-6/h7-11H,6H2,1-5H3;5-9H,10H2,1-4H3,(H2,18,19,24);5-9H,10H2,1-4H3;5-9H,10,16H2,1-4H3;5-9,18H,10H2,1-4H3;6,11H,5H2,1-4H3;2-5,9H,8H2,1H3/b;;;;;7-6-;
InChIKeyUPBCSDUXQYRAQE-PWNLAPLXSA-N
XLogP20.24
TPSA401.95 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001693.22
LogP ≤ 520.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azido-3-[[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methyl]urea;3-(azidomethyl)-5-tert-butyl-1-(4-methylphenyl)pyrazole;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanamine;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanol;ethyl 5-tert-butyl-1-(4-methylphenyl)pyrazole-3-carboxylate;ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate;(4-methylphenyl)hydrazine?
The IUPAC name of 1-azido-3-[[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methyl]urea;3-(azidomethyl)-5-tert-butyl-1-(4-methylphenyl)pyrazole;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanamine;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanol;ethyl 5-tert-butyl-1-(4-methylphenyl)pyrazole-3-carboxylate;ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate;(4-methylphenyl)hydrazine (CID 161153992) is 1-azido-3-[[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methyl]urea;3-(azidomethyl)-5-tert-butyl-1-(4-methylphenyl)pyrazole;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanamine;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanol;ethyl 5-tert-butyl-1-(4-methylphenyl)pyrazole-3-carboxylate;ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate;(4-methylphenyl)hydrazine.
What is the SMILES notation for 1-azido-3-[[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methyl]urea;3-(azidomethyl)-5-tert-butyl-1-(4-methylphenyl)pyrazole;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanamine;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanol;ethyl 5-tert-butyl-1-(4-methylphenyl)pyrazole-3-carboxylate;ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate;(4-methylphenyl)hydrazine?
The canonical SMILES for 1-azido-3-[[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methyl]urea;3-(azidomethyl)-5-tert-butyl-1-(4-methylphenyl)pyrazole;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanamine;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanol;ethyl 5-tert-butyl-1-(4-methylphenyl)pyrazole-3-carboxylate;ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate;(4-methylphenyl)hydrazine is CCOC(=O)/C(O)=C/C(=O)C(C)(C)C.CCOC(=O)c1cc(C(C)(C)C)n(-c2ccc(C)cc2)n1.Cc1ccc(-n2nc(CN)cc2C(C)(C)C)cc1.Cc1ccc(-n2nc(CN=[N+]=[N-])cc2C(C)(C)C)cc1.Cc1ccc(-n2nc(CNC(=O)NN=[N+]=[N-])cc2C(C)(C)C)cc1.Cc1ccc(-n2nc(CO)cc2C(C)(C)C)cc1.Cc1ccc(NN)cc1.
What is the InChIKey of 1-azido-3-[[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methyl]urea;3-(azidomethyl)-5-tert-butyl-1-(4-methylphenyl)pyrazole;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanamine;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanol;ethyl 5-tert-butyl-1-(4-methylphenyl)pyrazole-3-carboxylate;ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate;(4-methylphenyl)hydrazine?
The InChIKey is UPBCSDUXQYRAQE-PWNLAPLXSA-N. The full InChI is InChI=1S/C17H22N2O2.C16H21N7O.C15H19N5.C15H21N3.C15H20N2O.C10H16O4.C7H10N2/c1-6-21-16(20)14-11-15(17(3,4)5)19(18-14)13-9-7-12(2)8-10-13;1-11-5-7-13(8-6-11)23-14(16(2,3)4)9-12(20-23)10-18-15(24)19-22-21-17;1-11-5-7-13(8-6-11)20-14(15(2,3)4)9-12(18-20)10-17-19-16;1-11-5-7-13(8-6-11)18-14(15(2,3)4)9-12(10-16)17-18;1-11-5-7-13(8-6-11)17-14(15(2,3)4)9-12(10-18)16-17;1-5-14-9(13)7(11)6-8(12)10(2,3)4;1-6-2-4-7(9-8)5-3-6/h7-11H,6H2,1-5H3;5-9H,10H2,1-4H3,(H2,18,19,24);5-9H,10H2,1-4H3;5-9H,10,16H2,1-4H3;5-9,18H,10H2,1-4H3;6,11H,5H2,1-4H3;2-5,9H,8H2,1H3/b;;;;;7-6-;.
What are the key properties of 1-azido-3-[[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methyl]urea;3-(azidomethyl)-5-tert-butyl-1-(4-methylphenyl)pyrazole;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanamine;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanol;ethyl 5-tert-butyl-1-(4-methylphenyl)pyrazole-3-carboxylate;ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate;(4-methylphenyl)hydrazine?
1-azido-3-[[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methyl]urea;3-(azidomethyl)-5-tert-butyl-1-(4-methylphenyl)pyrazole;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanamine;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanol;ethyl 5-tert-butyl-1-(4-methylphenyl)pyrazole-3-carboxylate;ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate;(4-methylphenyl)hydrazine has a molecular weight of 1693.22 g/mol, XLogP of 20.24, 18 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-[[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methyl]urea;3-(azidomethyl)-5-tert-butyl-1-(4-methylphenyl)pyrazole;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanamine;[5-tert-butyl-1-(4-methylphenyl)pyrazol-3-yl]methanol;ethyl 5-tert-butyl-1-(4-methylphenyl)pyrazole-3-carboxylate;ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate;(4-methylphenyl)hydrazine is sourced from PubChem (CID 161153992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).