methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl(phenylmethoxycarbonyl)amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate

C36H42N4O7 — CID 70244915

IUPACmethyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl(phenylmethoxycarbonyl)amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(C(=O)N(C)CCCN(C)C(=O)OCc3ccccc3)cc2C(C)C)n1
InChIInChI=1S/C36H42N4O7/c1-24(2)27-21-26(34(41)38(3)19-12-20-39(4)36(43)47-23-25-13-9-8-10-14-25)17-18-29(27)40-30(22-28(37-40)35(42)46-7)33-31(44-5)15-11-16-32(33)45-6/h8-11,13-18,21-22,24H,12,19-20,23H2,1-7H3
InChIKeyHFHYHSZAWKGFBY-UHFFFAOYSA-N
MW642.75 g/mol
LogP6.20
Rot. Bonds13

About methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl(phenylmethoxycarbonyl)amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate

methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl(phenylmethoxycarbonyl)amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate (PubChem CID 70244915) has the molecular formula C36H42N4O7 and a molecular weight of 642.75 g/mol. Its IUPAC name is methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl(phenylmethoxycarbonyl)amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl(phenylmethoxycarbonyl)amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate
PubChem CID70244915
Molecular FormulaC36H42N4O7
Molecular Weight642.75 g/mol
Exact Mass642.31
IUPAC Namemethyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl(phenylmethoxycarbonyl)amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(C(=O)N(C)CCCN(C)C(=O)OCc3ccccc3)cc2C(C)C)n1
InChIInChI=1S/C36H42N4O7/c1-24(2)27-21-26(34(41)38(3)19-12-20-39(4)36(43)47-23-25-13-9-8-10-14-25)17-18-29(27)40-30(22-28(37-40)35(42)46-7)33-31(44-5)15-11-16-32(33)45-6/h8-11,13-18,21-22,24H,12,19-20,23H2,1-7H3
InChIKeyHFHYHSZAWKGFBY-UHFFFAOYSA-N
XLogP6.20
TPSA112.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl(phenylmethoxycarbonyl)amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl(phenylmethoxycarbonyl)amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate (CID 70244915) is methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl(phenylmethoxycarbonyl)amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl(phenylmethoxycarbonyl)amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl(phenylmethoxycarbonyl)amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate is COC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(C(=O)N(C)CCCN(C)C(=O)OCc3ccccc3)cc2C(C)C)n1.
What is the InChIKey of methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl(phenylmethoxycarbonyl)amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate?
The InChIKey is HFHYHSZAWKGFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O7/c1-24(2)27-21-26(34(41)38(3)19-12-20-39(4)36(43)47-23-25-13-9-8-10-14-25)17-18-29(27)40-30(22-28(37-40)35(42)46-7)33-31(44-5)15-11-16-32(33)45-6/h8-11,13-18,21-22,24H,12,19-20,23H2,1-7H3.
What are the key properties of methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl(phenylmethoxycarbonyl)amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate?
methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl(phenylmethoxycarbonyl)amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate has a molecular weight of 642.75 g/mol, XLogP of 6.20, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl(phenylmethoxycarbonyl)amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 70244915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).