3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate

C42H56Br2N6O8 — CID 157408080

IUPAC3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate
SMILESCOC(=O)CCC(c1ccc(Br)cc1C)c1c(C)nn(C)c1NC(=O)OC(C)(C)C.Cc1cc(Br)ccc1C(CC(=O)O)c1c(C)nn(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30BrN3O4.C20H26BrN3O4/c1-13-12-15(23)8-9-16(13)17(10-11-18(27)29-7)19-14(2)25-26(6)20(19)24-21(28)30-22(3,4)5;1-11-9-13(21)7-8-14(11)15(10-16(25)26)17-12(2)23-24(6)18(17)22-19(27)28-20(3,4)5/h8-9,12,17H,10-11H2,1-7H3,(H,24,28);7-9,15H,10H2,1-6H3,(H,22,27)(H,25,26)
InChIKeyBNYMSEJYUYNMMM-UHFFFAOYSA-N
MW932.75 g/mol
LogP9.98
Rot. Bonds11

About 3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate

3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate (PubChem CID 157408080) has the molecular formula C42H56Br2N6O8 and a molecular weight of 932.75 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate
PubChem CID157408080
Molecular FormulaC42H56Br2N6O8
Molecular Weight932.75 g/mol
Exact Mass930.25
IUPAC Name3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate
SMILESCOC(=O)CCC(c1ccc(Br)cc1C)c1c(C)nn(C)c1NC(=O)OC(C)(C)C.Cc1cc(Br)ccc1C(CC(=O)O)c1c(C)nn(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30BrN3O4.C20H26BrN3O4/c1-13-12-15(23)8-9-16(13)17(10-11-18(27)29-7)19-14(2)25-26(6)20(19)24-21(28)30-22(3,4)5;1-11-9-13(21)7-8-14(11)15(10-16(25)26)17-12(2)23-24(6)18(17)22-19(27)28-20(3,4)5/h8-9,12,17H,10-11H2,1-7H3,(H,24,28);7-9,15H,10H2,1-6H3,(H,22,27)(H,25,26)
InChIKeyBNYMSEJYUYNMMM-UHFFFAOYSA-N
XLogP9.98
TPSA175.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.75
LogP ≤ 59.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate?
The IUPAC name of 3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate (CID 157408080) is 3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate.
What is the SMILES notation for 3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate?
The canonical SMILES for 3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate is COC(=O)CCC(c1ccc(Br)cc1C)c1c(C)nn(C)c1NC(=O)OC(C)(C)C.Cc1cc(Br)ccc1C(CC(=O)O)c1c(C)nn(C)c1NC(=O)OC(C)(C)C.
What is the InChIKey of 3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate?
The InChIKey is BNYMSEJYUYNMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN3O4.C20H26BrN3O4/c1-13-12-15(23)8-9-16(13)17(10-11-18(27)29-7)19-14(2)25-26(6)20(19)24-21(28)30-22(3,4)5;1-11-9-13(21)7-8-14(11)15(10-16(25)26)17-12(2)23-24(6)18(17)22-19(27)28-20(3,4)5/h8-9,12,17H,10-11H2,1-7H3,(H,24,28);7-9,15H,10H2,1-6H3,(H,22,27)(H,25,26).
What are the key properties of 3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate?
3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate has a molecular weight of 932.75 g/mol, XLogP of 9.98, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate is sourced from PubChem (CID 157408080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).