methyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

C21H24N4O4 — CID 55767652

IUPACmethyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)Nc2cccc(OCCn3cccn3)c2)c(C)c1C(=O)OC
InChIInChI=1S/C21H24N4O4/c1-4-17-18(21(27)28-3)14(2)19(24-17)20(26)23-15-7-5-8-16(13-15)29-12-11-25-10-6-9-22-25/h5-10,13,24H,4,11-12H2,1-3H3,(H,23,26)
InChIKeyWYXJDIQVNSEMAD-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.20
Rot. Bonds8

About methyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

methyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 55767652) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID55767652
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Namemethyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)Nc2cccc(OCCn3cccn3)c2)c(C)c1C(=O)OC
InChIInChI=1S/C21H24N4O4/c1-4-17-18(21(27)28-3)14(2)19(24-17)20(26)23-15-7-5-8-16(13-15)29-12-11-25-10-6-9-22-25/h5-10,13,24H,4,11-12H2,1-3H3,(H,23,26)
InChIKeyWYXJDIQVNSEMAD-UHFFFAOYSA-N
XLogP3.20
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 56506931
4-phenyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]benzamide
CID 55767479
methyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 47793381
methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46411664
1-(3-methoxyphenyl)-2,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrrole-3-carboxamide
CID 55967503
4-fluoro-N-[2-oxo-2-[3-(2-pyrazol-1-ylethoxy)anilino]ethyl]benzamide
CID 55766765
N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2H-benzotriazole-4-carboxamide
CID 86804269
2-O-[2-(3-methoxyanilino)-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30209432
tert-butyl N-[3-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]phenyl]carbamate
CID 55766558
2-chloro-4-nitro-N-[3-(2-pyrazol-1-ylethoxy)phenyl]benzamide
CID 55766528
3-(5-methylthiophen-2-yl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]prop-2-enamide
CID 55767322
N-(2-methylpropyl)-N'-[3-(2-pyrazol-1-ylethoxy)phenyl]oxamide
CID 87039258

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 55767652) is methyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)Nc2cccc(OCCn3cccn3)c2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is WYXJDIQVNSEMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-4-17-18(21(27)28-3)14(2)19(24-17)20(26)23-15-7-5-8-16(13-15)29-12-11-25-10-6-9-22-25/h5-10,13,24H,4,11-12H2,1-3H3,(H,23,26).
What are the key properties of methyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55767652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).