methyl 2,4-dimethyl-5-[2-[4-(pyrazol-1-ylmethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

C22H23N3O5 — CID 46687652

IUPACmethyl 2,4-dimethyl-5-[2-[4-(pyrazol-1-ylmethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc(Cn3cccn3)cc2)c1C
InChIInChI=1S/C22H23N3O5/c1-13-18(22(28)29-4)14(2)24-19(13)20(26)15(3)30-21(27)17-8-6-16(7-9-17)12-25-11-5-10-23-25/h5-11,15,24H,12H2,1-4H3
InChIKeyUYIRYUDCEPMKJV-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.09
Rot. Bonds7

About methyl 2,4-dimethyl-5-[2-[4-(pyrazol-1-ylmethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-[4-(pyrazol-1-ylmethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 46687652) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-[4-(pyrazol-1-ylmethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-[4-(pyrazol-1-ylmethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
PubChem CID46687652
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namemethyl 2,4-dimethyl-5-[2-[4-(pyrazol-1-ylmethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc(Cn3cccn3)cc2)c1C
InChIInChI=1S/C22H23N3O5/c1-13-18(22(28)29-4)14(2)24-19(13)20(26)15(3)30-21(27)17-8-6-16(7-9-17)12-25-11-5-10-23-25/h5-11,15,24H,12H2,1-4H3
InChIKeyUYIRYUDCEPMKJV-UHFFFAOYSA-N
XLogP3.09
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[2-(4-ethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525171
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
methyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7862020
methyl 5-[(2S)-2-(4-tert-butylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7891890
methyl 5-[(2S)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7275051
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
methyl 2,4-dimethyl-5-[(2R)-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7838464
methyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 18199746
methyl 5-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159
methyl 5-[(2S)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986108
methyl 5-[(2R)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986107
ethyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7861994

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-[4-(pyrazol-1-ylmethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-[4-(pyrazol-1-ylmethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (CID 46687652) is methyl 2,4-dimethyl-5-[2-[4-(pyrazol-1-ylmethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-[4-(pyrazol-1-ylmethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-[4-(pyrazol-1-ylmethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc(Cn3cccn3)cc2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-[4-(pyrazol-1-ylmethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is UYIRYUDCEPMKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-13-18(22(28)29-4)14(2)24-19(13)20(26)15(3)30-21(27)17-8-6-16(7-9-17)12-25-11-5-10-23-25/h5-11,15,24H,12H2,1-4H3.
What are the key properties of methyl 2,4-dimethyl-5-[2-[4-(pyrazol-1-ylmethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-[4-(pyrazol-1-ylmethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-[4-(pyrazol-1-ylmethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46687652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).