3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide

C19H24N6O3 — CID 46634740

IUPAC3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H24N6O3/c1-14-16(15(2)24(23-14)13-5-10-20)8-9-19(26)22-12-11-21-17-6-3-4-7-18(17)25(27)28/h3-4,6-7,21H,5,8-9,11-13H2,1-2H3,(H,22,26)
InChIKeyTURCGXMAOCVMND-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.48
Rot. Bonds10

About 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide (PubChem CID 46634740) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide
PubChem CID46634740
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H24N6O3/c1-14-16(15(2)24(23-14)13-5-10-20)8-9-19(26)22-12-11-21-17-6-3-4-7-18(17)25(27)28/h3-4,6-7,21H,5,8-9,11-13H2,1-2H3,(H,22,26)
InChIKeyTURCGXMAOCVMND-UHFFFAOYSA-N
XLogP2.48
TPSA125.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide
CID 9278957
N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31406205
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide
CID 43053323
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 47049422
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 46412900
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278857
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-ethoxyphenyl)methyl]propanamide
CID 60566048
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 99188694
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 46456760
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide
CID 55798683
N'-(2-cyanoethyl)-N-[2-(2-nitroanilino)ethyl]-N'-phenylbutanediamide
CID 56515821

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide?
The IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide (CID 46634740) is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide is Cc1nn(CCC#N)c(C)c1CCC(=O)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide?
The InChIKey is TURCGXMAOCVMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-14-16(15(2)24(23-14)13-5-10-20)8-9-19(26)22-12-11-21-17-6-3-4-7-18(17)25(27)28/h3-4,6-7,21H,5,8-9,11-13H2,1-2H3,(H,22,26).
What are the key properties of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide?
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide has a molecular weight of 384.44 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide is sourced from PubChem (CID 46634740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).