methyl 2-(2-methylphenyl)-3-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate

C24H28N4O4 — CID 10181488

IUPACmethyl 2-(2-methylphenyl)-3-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C1=NN(c2ccccc2C)C(C(=O)Nc2c(C)cccc2C(=O)NC(C)C)C1
InChIInChI=1S/C24H28N4O4/c1-14(2)25-22(29)17-11-8-10-16(4)21(17)26-23(30)20-13-18(24(31)32-5)27-28(20)19-12-7-6-9-15(19)3/h6-12,14,20H,13H2,1-5H3,(H,25,29)(H,26,30)
InChIKeyTZPWSCIZWSGQGG-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.19
Rot. Bonds6

About methyl 2-(2-methylphenyl)-3-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate

methyl 2-(2-methylphenyl)-3-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate (PubChem CID 10181488) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 2-(2-methylphenyl)-3-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methylphenyl)-3-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate
PubChem CID10181488
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Namemethyl 2-(2-methylphenyl)-3-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C1=NN(c2ccccc2C)C(C(=O)Nc2c(C)cccc2C(=O)NC(C)C)C1
InChIInChI=1S/C24H28N4O4/c1-14(2)25-22(29)17-11-8-10-16(4)21(17)26-23(30)20-13-18(24(31)32-5)27-28(20)19-12-7-6-9-15(19)3/h6-12,14,20H,13H2,1-5H3,(H,25,29)(H,26,30)
InChIKeyTZPWSCIZWSGQGG-UHFFFAOYSA-N
XLogP3.19
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylphenyl)-3-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of methyl 2-(2-methylphenyl)-3-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate (CID 10181488) is methyl 2-(2-methylphenyl)-3-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-methylphenyl)-3-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for methyl 2-(2-methylphenyl)-3-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate is COC(=O)C1=NN(c2ccccc2C)C(C(=O)Nc2c(C)cccc2C(=O)NC(C)C)C1.
What is the InChIKey of methyl 2-(2-methylphenyl)-3-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is TZPWSCIZWSGQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-14(2)25-22(29)17-11-8-10-16(4)21(17)26-23(30)20-13-18(24(31)32-5)27-28(20)19-12-7-6-9-15(19)3/h6-12,14,20H,13H2,1-5H3,(H,25,29)(H,26,30).
What are the key properties of methyl 2-(2-methylphenyl)-3-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate?
methyl 2-(2-methylphenyl)-3-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylphenyl)-3-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 10181488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).