N-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide

C17H23N5O4 — CID 166504308

IUPACN-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide
SMILESCCN(CCNC(C)=O)c1cc(OC)c([N+](=O)[O-])cc1-c1cnn(C)c1
InChIInChI=1S/C17H23N5O4/c1-5-21(7-6-18-12(2)23)15-9-17(26-4)16(22(24)25)8-14(15)13-10-19-20(3)11-13/h8-11H,5-7H2,1-4H3,(H,18,23)
InChIKeyKKDHHYKUVMTAIU-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.97
Rot. Bonds8

About N-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide

N-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide (PubChem CID 166504308) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide
PubChem CID166504308
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC NameN-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide
SMILESCCN(CCNC(C)=O)c1cc(OC)c([N+](=O)[O-])cc1-c1cnn(C)c1
InChIInChI=1S/C17H23N5O4/c1-5-21(7-6-18-12(2)23)15-9-17(26-4)16(22(24)25)8-14(15)13-10-19-20(3)11-13/h8-11H,5-7H2,1-4H3,(H,18,23)
InChIKeyKKDHHYKUVMTAIU-UHFFFAOYSA-N
XLogP1.97
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-N,N-dimethylpiperidin-4-amine
CID 156744525
2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline
CID 121280739
5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane
CID 175986831
methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate
CID 63598517
4-ethoxy-5-methoxy-N-(1-methylpyrazol-4-yl)-2-nitrobenzamide
CID 31920662
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-(1-methylpyrazol-4-yl)benzene-1,4-diamine
CID 166711063
methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate
CID 166095370
2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid
CID 107260017
3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride
CID 175549379
N-[2-(5-ethyl-2-methoxy-4-nitrophenoxy)ethyl]acetamide
CID 71835191
5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol
CID 167581665
4-methoxy-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574736

Frequently Asked Questions

What is the IUPAC name of N-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide?
The IUPAC name of N-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide (CID 166504308) is N-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide.
What is the SMILES notation for N-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide?
The canonical SMILES for N-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide is CCN(CCNC(C)=O)c1cc(OC)c([N+](=O)[O-])cc1-c1cnn(C)c1.
What is the InChIKey of N-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide?
The InChIKey is KKDHHYKUVMTAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-5-21(7-6-18-12(2)23)15-9-17(26-4)16(22(24)25)8-14(15)13-10-19-20(3)11-13/h8-11H,5-7H2,1-4H3,(H,18,23).
What are the key properties of N-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide?
N-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide has a molecular weight of 361.40 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide is sourced from PubChem (CID 166504308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).