N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide

C15H18N4O3 — CID 19462806

IUPACN-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide
SMILESCCn1cc(C(C)NC(=O)c2ccccc2[N+](=O)[O-])c(C)n1
InChIInChI=1S/C15H18N4O3/c1-4-18-9-13(11(3)17-18)10(2)16-15(20)12-7-5-6-8-14(12)19(21)22/h5-10H,4H2,1-3H3,(H,16,20)
InChIKeyKNVPBRKZGKODKI-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.61
Rot. Bonds5

About N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide

N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide (PubChem CID 19462806) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide
PubChem CID19462806
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC NameN-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide
SMILESCCn1cc(C(C)NC(=O)c2ccccc2[N+](=O)[O-])c(C)n1
InChIInChI=1S/C15H18N4O3/c1-4-18-9-13(11(3)17-18)10(2)16-15(20)12-7-5-6-8-14(12)19(21)22/h5-10H,4H2,1-3H3,(H,16,20)
InChIKeyKNVPBRKZGKODKI-UHFFFAOYSA-N
XLogP2.61
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19624001
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19462941
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265808
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide
CID 19462885
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459210
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19462856
2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide
CID 95906208
7-(difluoromethyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19466731
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-methoxybenzamide
CID 19462831
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518649
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 19473710

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide (CID 19462806) is N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide is CCn1cc(C(C)NC(=O)c2ccccc2[N+](=O)[O-])c(C)n1.
What is the InChIKey of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide?
The InChIKey is KNVPBRKZGKODKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-4-18-9-13(11(3)17-18)10(2)16-15(20)12-7-5-6-8-14(12)19(21)22/h5-10H,4H2,1-3H3,(H,16,20).
What are the key properties of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide?
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide has a molecular weight of 302.33 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 19462806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).