methyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate

C20H22N4O3 — CID 16613722

IUPACmethyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NCCc2cnn(-c3ccccc3)c2)c1C
InChIInChI=1S/C20H22N4O3/c1-13-17(20(26)27-3)14(2)23-18(13)19(25)21-10-9-15-11-22-24(12-15)16-7-5-4-6-8-16/h4-8,11-12,23H,9-10H2,1-3H3,(H,21,25)
InChIKeyLUPLICVFXKZPAP-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.58
Rot. Bonds6

About methyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 16613722) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID16613722
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Namemethyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NCCc2cnn(-c3ccccc3)c2)c1C
InChIInChI=1S/C20H22N4O3/c1-13-17(20(26)27-3)14(2)23-18(13)19(25)21-10-9-15-11-22-24(12-15)16-7-5-4-6-8-16/h4-8,11-12,23H,9-10H2,1-3H3,(H,21,25)
InChIKeyLUPLICVFXKZPAP-UHFFFAOYSA-N
XLogP2.58
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000530
2-(2-methoxyethylamino)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide;hydrochloride
CID 119700611
2-(2-methylphenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 134000703
methyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 34440664
4-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzene-1,4-dicarboxamide
CID 134000714
2,2-diphenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 16606743
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
CID 122065245
methyl 2,4-dimethyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 31968120
2-methyl-5-(methylsulfamoyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 55504805
2,3-difluoro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 146122367
3-amino-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 131935956
2-(2,6-dimethylphenoxy)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 134000654

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate (CID 16613722) is methyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)NCCc2cnn(-c3ccccc3)c2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is LUPLICVFXKZPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13-17(20(26)27-3)14(2)23-18(13)19(25)21-10-9-15-11-22-24(12-15)16-7-5-4-6-8-16/h4-8,11-12,23H,9-10H2,1-3H3,(H,21,25).
What are the key properties of methyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 16613722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).