[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C23H27N3O3 — CID 4686732

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1C
InChIInChI=1S/C23H27N3O3/c1-6-12-25-15(2)13-20(17(25)4)21(27)14-29-23(28)22-16(3)24-26(18(22)5)19-10-8-7-9-11-19/h7-11,13H,6,12,14H2,1-5H3
InChIKeyIJYFUFMFHILFTE-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.36
Rot. Bonds7

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 4686732) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID4686732
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1C
InChIInChI=1S/C23H27N3O3/c1-6-12-25-15(2)13-20(17(25)4)21(27)14-29-23(28)22-16(3)24-26(18(22)5)19-10-8-7-9-11-19/h7-11,13H,6,12,14H2,1-5H3
InChIKeyIJYFUFMFHILFTE-UHFFFAOYSA-N
XLogP4.36
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate
CID 2084400
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2540894
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2553149
[2-[2,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2563734
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2571481
[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2999212
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2546795
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate
CID 7478278
[2-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2106265
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2129003
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6046631
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 4785208

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 4686732) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is CCCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is IJYFUFMFHILFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-6-12-25-15(2)13-20(17(25)4)21(27)14-29-23(28)22-16(3)24-26(18(22)5)19-10-8-7-9-11-19/h7-11,13H,6,12,14H2,1-5H3.
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4686732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).