4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide

C21H23N5O3 — CID 145234711

IUPAC4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-n2nc(C(N)=O)c(CCN(C)c3ccc(N)cc3)c2C=O)cc1
InChIInChI=1S/C21H23N5O3/c1-25(15-5-3-14(22)4-6-15)12-11-18-19(13-27)26(24-20(18)21(23)28)16-7-9-17(29-2)10-8-16/h3-10,13H,11-12,22H2,1-2H3,(H2,23,28)
InChIKeyYGVTYUOBQFDJTG-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.05
Rot. Bonds8

About 4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide

4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide (PubChem CID 145234711) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide
PubChem CID145234711
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-n2nc(C(N)=O)c(CCN(C)c3ccc(N)cc3)c2C=O)cc1
InChIInChI=1S/C21H23N5O3/c1-25(15-5-3-14(22)4-6-15)12-11-18-19(13-27)26(24-20(18)21(23)28)16-7-9-17(29-2)10-8-16/h3-10,13H,11-12,22H2,1-2H3,(H2,23,28)
InChIKeyYGVTYUOBQFDJTG-UHFFFAOYSA-N
XLogP2.05
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide
CID 166676969
5-butanoyl-1-(4-methoxyphenyl)-4-propylpyrazole-3-carboxamide
CID 145026682
N-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide
CID 126495782
6-[4-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N-hydroxyanilino]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 126495801
[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
N-[2-(4-methoxy-N-methylanilino)ethyl]-N-methylprop-2-enamide
CID 146106049
4-N-[2-(3-methoxyphenyl)ethyl]-4-N-methylbenzene-1,4-diamine
CID 117041341
5-ethyl-1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 84614188
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
4-(2-hydroxyethyl)-1-(4-methoxyphenyl)-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide
CID 135218233
ethyl N-[[1-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]imidazol-2-yl]methyl]-N-methylcarbamate
CID 10196422

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of 4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide (CID 145234711) is 4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide is COc1ccc(-n2nc(C(N)=O)c(CCN(C)c3ccc(N)cc3)c2C=O)cc1.
What is the InChIKey of 4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is YGVTYUOBQFDJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-25(15-5-3-14(22)4-6-15)12-11-18-19(13-27)26(24-20(18)21(23)28)16-7-9-17(29-2)10-8-16/h3-10,13H,11-12,22H2,1-2H3,(H2,23,28).
What are the key properties of 4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide?
4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 145234711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).