N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide

C15H18N4O3 — CID 19293636

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
SMILESCc1cc(C)n(CCCNC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H18N4O3/c1-11-9-12(2)18(17-11)8-4-7-16-15(20)13-5-3-6-14(10-13)19(21)22/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,20)
InChIKeyWFEDZPPGJAZILR-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.23
Rot. Bonds6

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide (PubChem CID 19293636) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
PubChem CID19293636
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
SMILESCc1cc(C)n(CCCNC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H18N4O3/c1-11-9-12(2)18(17-11)8-4-7-16-15(20)13-5-3-6-14(10-13)19(21)22/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,20)
InChIKeyWFEDZPPGJAZILR-UHFFFAOYSA-N
XLogP2.23
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 30288599
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
3-(chloromethyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 43470690
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-fluoro-4-nitrobenzamide
CID 87021338
N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19327965
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyridine-3-carboxamide
CID 30954654
3-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]benzamide
CID 35525667
3,4-dichloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 30954663
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 45284644
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
CID 51277941

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide (CID 19293636) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide is Cc1cc(C)n(CCCNC(=O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide?
The InChIKey is WFEDZPPGJAZILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-11-9-12(2)18(17-11)8-4-7-16-15(20)13-5-3-6-14(10-13)19(21)22/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,16,20).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide has a molecular weight of 302.33 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide is sourced from PubChem (CID 19293636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).