methyl 4-[2-[(1,3-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C20H24N4O5 — CID 168564075

IUPACmethyl 4-[2-[(1,3-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2OCc2cn(C)nc2C)C(=O)N(CCO)C1
InChIInChI=1S/C20H24N4O5/c1-13-14(10-23(2)22-13)12-29-17-7-5-4-6-16(17)21-18-15(20(27)28-3)11-24(8-9-25)19(18)26/h4-7,10,21,25H,8-9,11-12H2,1-3H3
InChIKeyNZVCZUKVURTSQN-UHFFFAOYSA-N
MW400.44 g/mol
LogP0.98
Rot. Bonds8

About methyl 4-[2-[(1,3-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[2-[(1,3-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564075) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl 4-[2-[(1,3-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(1,3-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564075
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Namemethyl 4-[2-[(1,3-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2OCc2cn(C)nc2C)C(=O)N(CCO)C1
InChIInChI=1S/C20H24N4O5/c1-13-14(10-23(2)22-13)12-29-17-7-5-4-6-16(17)21-18-15(20(27)28-3)11-24(8-9-25)19(18)26/h4-7,10,21,25H,8-9,11-12H2,1-3H3
InChIKeyNZVCZUKVURTSQN-UHFFFAOYSA-N
XLogP0.98
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[2-[(1,3-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-propan-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168561554
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-2-methylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563228
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyethylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561581
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-6-methoxybenzoic acid
CID 168564956
methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565831
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(propan-2-ylamino)anilino]-2H-pyrrole-3-carboxylate
CID 168561437
methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563045
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate
CID 168564139
methyl 4-[2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563046
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-prop-1-en-2-ylanilino)-2H-pyrrole-3-carboxylate
CID 168561270
methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560918

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1,3-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[2-[(1,3-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168564075) is methyl 4-[2-[(1,3-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[2-[(1,3-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[2-[(1,3-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccccc2OCc2cn(C)nc2C)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[2-[(1,3-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is NZVCZUKVURTSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-13-14(10-23(2)22-13)12-29-17-7-5-4-6-16(17)21-18-15(20(27)28-3)11-24(8-9-25)19(18)26/h4-7,10,21,25H,8-9,11-12H2,1-3H3.
What are the key properties of methyl 4-[2-[(1,3-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[2-[(1,3-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1,3-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).