N-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C19H25N5O3 — CID 24652767

IUPACN-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccccc2N2CCCCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H25N5O3/c1-14-19(24(26)27)15(2)23(21-14)13-18(25)20-16-9-5-6-10-17(16)22-11-7-3-4-8-12-22/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,20,25)
InChIKeyRYAYJVBPYILPJO-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.43
Rot. Bonds5

About N-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 24652767) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID24652767
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC NameN-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccccc2N2CCCCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H25N5O3/c1-14-19(24(26)27)15(2)23(21-14)13-18(25)20-16-9-5-6-10-17(16)22-11-7-3-4-8-12-22/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,20,25)
InChIKeyRYAYJVBPYILPJO-UHFFFAOYSA-N
XLogP3.43
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
N-[2-(azepan-1-yl)phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 38283424
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51148609
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 51186563
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40681998
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2425463
methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 34000551
N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2094847
N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 29457248
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 19580192

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 24652767) is N-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2ccccc2N2CCCCCC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is RYAYJVBPYILPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-14-19(24(26)27)15(2)23(21-14)13-18(25)20-16-9-5-6-10-17(16)22-11-7-3-4-8-12-22/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,20,25).
What are the key properties of N-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 371.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 24652767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).