N,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide

C15H18N4O3 — CID 146093218

IUPACN,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
SMILESCCc1ccc(C(=O)N(CC)c2cnn(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O3/c1-4-11-6-7-12(8-14(11)19(21)22)15(20)18(5-2)13-9-16-17(3)10-13/h6-10H,4-5H2,1-3H3
InChIKeyWZQSSKQUTOONRQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.56
Rot. Bonds5

About N,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide

N,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide (PubChem CID 146093218) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is N,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
PubChem CID146093218
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC NameN,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
SMILESCCc1ccc(C(=O)N(CC)c2cnn(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O3/c1-4-11-6-7-12(8-14(11)19(21)22)15(20)18(5-2)13-9-16-17(3)10-13/h6-10H,4-5H2,1-3H3
InChIKeyWZQSSKQUTOONRQ-UHFFFAOYSA-N
XLogP2.56
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
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

N-(4-ethyl-3-nitrophenyl)-N'-(1-methylpyrazol-4-yl)oxamide
CID 87044112
4-amino-N-ethyl-3-nitro-N-phenylbenzamide
CID 60650996
4-ethyl-3-nitrobenzamide
CID 57169483
N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine
CID 122144233
N-[4-(aminomethyl)phenyl]-N-ethyl-1-methylpyrazole-4-carboxamide
CID 43275637
N-ethyl-4-morpholin-4-yl-3-nitro-N-phenylbenzamide
CID 2959730
3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide
CID 62681106
5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile
CID 71865856
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one
CID 82044523
(4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403441
4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide
CID 173469078

Frequently Asked Questions

What is the IUPAC name of N,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide?
The IUPAC name of N,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide (CID 146093218) is N,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide.
What is the SMILES notation for N,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide?
The canonical SMILES for N,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide is CCc1ccc(C(=O)N(CC)c2cnn(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of N,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide?
The InChIKey is WZQSSKQUTOONRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-4-11-6-7-12(8-14(11)19(21)22)15(20)18(5-2)13-9-16-17(3)10-13/h6-10H,4-5H2,1-3H3.
What are the key properties of N,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide?
N,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide has a molecular weight of 302.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 146093218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).