N-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide

C21H23N5O3 — CID 126495782

IUPACN-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide
SMILESCOc1ccc(-n2nc(CN=O)c(CCN(C=O)c3ccc(N)cc3)c2C)cc1
InChIInChI=1S/C21H23N5O3/c1-15-20(11-12-25(14-27)17-5-3-16(22)4-6-17)21(13-23-28)24-26(15)18-7-9-19(29-2)10-8-18/h3-10,14H,11-13,22H2,1-2H3
InChIKeySHBQCCKZNPFEKK-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.24
Rot. Bonds9

About N-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide

N-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide (PubChem CID 126495782) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide
PubChem CID126495782
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide
SMILESCOc1ccc(-n2nc(CN=O)c(CCN(C=O)c3ccc(N)cc3)c2C)cc1
InChIInChI=1S/C21H23N5O3/c1-15-20(11-12-25(14-27)17-5-3-16(22)4-6-17)21(13-23-28)24-26(15)18-7-9-19(29-2)10-8-18/h3-10,14H,11-13,22H2,1-2H3
InChIKeySHBQCCKZNPFEKK-UHFFFAOYSA-N
XLogP3.24
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

4-[2-[N-formyl-4-[methyl(5-oxopentyl)amino]anilino]ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide
CID 166676969
4-[2-(4-amino-N-methylanilino)ethyl]-5-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 145234711
N-[[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63173161
N-(2-ethoxyethyl)-N-(4-methoxyphenyl)formamide
CID 2038996
3-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropan-1-amine
CID 79225724
4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine;ethane
CID 145450258
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
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-[1-(4-methoxyphenyl)tetrazol-5-yl]aniline
CID 61353201
4-[(dipropylamino)methyl]-1-(4-methoxyphenyl)pyrazol-5-amine
CID 82171687
ethane;1-(4-methoxyphenyl)-3-(nitrosomethyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 142253187
ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 112707174

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide?
The IUPAC name of N-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide (CID 126495782) is N-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide.
What is the SMILES notation for N-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide?
The canonical SMILES for N-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide is COc1ccc(-n2nc(CN=O)c(CCN(C=O)c3ccc(N)cc3)c2C)cc1.
What is the InChIKey of N-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide?
The InChIKey is SHBQCCKZNPFEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-15-20(11-12-25(14-27)17-5-3-16(22)4-6-17)21(13-23-28)24-26(15)18-7-9-19(29-2)10-8-18/h3-10,14H,11-13,22H2,1-2H3.
What are the key properties of N-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide?
N-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide has a molecular weight of 393.45 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-N-[2-[1-(4-methoxyphenyl)-5-methyl-3-(nitrosomethyl)pyrazol-4-yl]ethyl]formamide is sourced from PubChem (CID 126495782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).