methyl 1-(4-methoxyphenyl)-5-[[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]carbamoyl]pyrazole-3-carboxylate

C24H24N6O4 — CID 22318594

IUPACmethyl 1-(4-methoxyphenyl)-5-[[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]carbamoyl]pyrazole-3-carboxylate
SMILESCNCc1nccn1-c1ccc(NC(=O)c2cc(C(=O)OC)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24N6O4/c1-25-15-22-26-12-13-29(22)17-6-4-16(5-7-17)27-23(31)21-14-20(24(32)34-3)28-30(21)18-8-10-19(33-2)11-9-18/h4-14,25H,15H2,1-3H3,(H,27,31)
InChIKeyXSPRRCAOYRNYBG-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.82
Rot. Bonds8

About methyl 1-(4-methoxyphenyl)-5-[[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]carbamoyl]pyrazole-3-carboxylate

methyl 1-(4-methoxyphenyl)-5-[[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]carbamoyl]pyrazole-3-carboxylate (PubChem CID 22318594) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is methyl 1-(4-methoxyphenyl)-5-[[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]carbamoyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methoxyphenyl)-5-[[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]carbamoyl]pyrazole-3-carboxylate
PubChem CID22318594
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Namemethyl 1-(4-methoxyphenyl)-5-[[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]carbamoyl]pyrazole-3-carboxylate
SMILESCNCc1nccn1-c1ccc(NC(=O)c2cc(C(=O)OC)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24N6O4/c1-25-15-22-26-12-13-29(22)17-6-4-16(5-7-17)27-23(31)21-14-20(24(32)34-3)28-30(21)18-8-10-19(33-2)11-9-18/h4-14,25H,15H2,1-3H3,(H,27,31)
InChIKeyXSPRRCAOYRNYBG-UHFFFAOYSA-N
XLogP2.82
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methoxyphenyl)-5-[[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]carbamoyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(4-methoxyphenyl)-5-[[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]carbamoyl]pyrazole-3-carboxylate (CID 22318594) is methyl 1-(4-methoxyphenyl)-5-[[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]carbamoyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-methoxyphenyl)-5-[[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]carbamoyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(4-methoxyphenyl)-5-[[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]carbamoyl]pyrazole-3-carboxylate is CNCc1nccn1-c1ccc(NC(=O)c2cc(C(=O)OC)nn2-c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 1-(4-methoxyphenyl)-5-[[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]carbamoyl]pyrazole-3-carboxylate?
The InChIKey is XSPRRCAOYRNYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4/c1-25-15-22-26-12-13-29(22)17-6-4-16(5-7-17)27-23(31)21-14-20(24(32)34-3)28-30(21)18-8-10-19(33-2)11-9-18/h4-14,25H,15H2,1-3H3,(H,27,31).
What are the key properties of methyl 1-(4-methoxyphenyl)-5-[[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]carbamoyl]pyrazole-3-carboxylate?
methyl 1-(4-methoxyphenyl)-5-[[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]carbamoyl]pyrazole-3-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methoxyphenyl)-5-[[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]carbamoyl]pyrazole-3-carboxylate is sourced from PubChem (CID 22318594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).