4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide

C27H33N5O4 — CID 166676969

IUPAC4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide
SMILESCOc1ccc(-n2nc(C(N)=O)c(CCN(C=O)c3ccc(N(C)CCCCC=O)cc3)c2C)cc1
InChIInChI=1S/C27H33N5O4/c1-20-25(26(27(28)35)29-32(20)23-11-13-24(36-3)14-12-23)15-17-31(19-34)22-9-7-21(8-10-22)30(2)16-5-4-6-18-33/h7-14,18-19H,4-6,15-17H2,1-3H3,(H2,28,35)
InChIKeyNBQQAFXLQBZJGJ-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.30
Rot. Bonds14

About 4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide

4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide (PubChem CID 166676969) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide
PubChem CID166676969
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide
SMILESCOc1ccc(-n2nc(C(N)=O)c(CCN(C=O)c3ccc(N(C)CCCCC=O)cc3)c2C)cc1
InChIInChI=1S/C27H33N5O4/c1-20-25(26(27(28)35)29-32(20)23-11-13-24(36-3)14-12-23)15-17-31(19-34)22-9-7-21(8-10-22)30(2)16-5-4-6-18-33/h7-14,18-19H,4-6,15-17H2,1-3H3,(H2,28,35)
InChIKeyNBQQAFXLQBZJGJ-UHFFFAOYSA-N
XLogP3.30
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-1-aminobut-1-enyl]-1-(4-methoxyphenyl)-4-[2-[N-methyl-4-[methyl(4-oxobutyl)amino]anilino]ethyl]pyrazole-5-carbaldehyde
CID 145026769
4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 145234711
N-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide
CID 126495782
5-butanoyl-1-(4-methoxyphenyl)-4-propylpyrazole-3-carboxamide
CID 145026682
N-[[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63173161
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
4-(N,4-dimethylanilino)butanal
CID 145026678
[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-[3-(dimethylamino)propyl]carbamic acid
CID 130194443
1-(4-aminoperoxysulfanylphenyl)-6-(4-methoxyphenyl)indazole-3-carboxamide
CID 59072858
5-ethyl-1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 84614188
N-(2-ethoxyethyl)-N-(4-methoxyphenyl)formamide
CID 2038996
ethane;1-(4-fluorophenyl)-6-[4-[formyl(pentyl)amino]phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 144843461

Frequently Asked Questions

What is the IUPAC name of 4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of 4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide (CID 166676969) is 4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide is COc1ccc(-n2nc(C(N)=O)c(CCN(C=O)c3ccc(N(C)CCCCC=O)cc3)c2C)cc1.
What is the InChIKey of 4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is NBQQAFXLQBZJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-20-25(26(27(28)35)29-32(20)23-11-13-24(36-3)14-12-23)15-17-31(19-34)22-9-7-21(8-10-22)30(2)16-5-4-6-18-33/h7-14,18-19H,4-6,15-17H2,1-3H3,(H2,28,35).
What are the key properties of 4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide?
4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 3.30, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166676969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).