ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

C23H26N4O3 — CID 43070287

IUPACethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCc3ccc(N(C)C)cc3)cc2)c1C
InChIInChI=1S/C23H26N4O3/c1-5-30-23(29)21-15-25-27(16(21)2)20-12-8-18(9-13-20)22(28)24-14-17-6-10-19(11-7-17)26(3)4/h6-13,15H,5,14H2,1-4H3,(H,24,28)
InChIKeyFOOYYIGXPVOAPG-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.35
Rot. Bonds7

About ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 43070287) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID43070287
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Nameethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCc3ccc(N(C)C)cc3)cc2)c1C
InChIInChI=1S/C23H26N4O3/c1-5-30-23(29)21-15-25-27(16(21)2)20-12-8-18(9-13-20)22(28)24-14-17-6-10-19(11-7-17)26(3)4/h6-13,15H,5,14H2,1-4H3,(H,24,28)
InChIKeyFOOYYIGXPVOAPG-UHFFFAOYSA-N
XLogP3.35
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 3827367
ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55782932
ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 71849193
ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 38032998
ethyl 1-[4-[benzyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31972366
ethyl 5-methyl-1-[4-(pentan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46403241
ethyl 1-[4-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 97029295
ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46429346
methyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate
CID 46559311
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 38305639

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (CID 43070287) is ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NCc3ccc(N(C)C)cc3)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is FOOYYIGXPVOAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-5-30-23(29)21-15-25-27(16(21)2)20-12-8-18(9-13-20)22(28)24-14-17-6-10-19(11-7-17)26(3)4/h6-13,15H,5,14H2,1-4H3,(H,24,28).
What are the key properties of ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 43070287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).