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

C14H16N4O3 — CID 19327965

IUPACN-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide
SMILESCc1cnn(CCCNC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H16N4O3/c1-11-9-16-17(10-11)7-3-6-15-14(19)12-4-2-5-13(8-12)18(20)21/h2,4-5,8-10H,3,6-7H2,1H3,(H,15,19)
InChIKeyOAUVGNRTPCTPPL-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.92
Rot. Bonds6

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

N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide (PubChem CID 19327965) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide
PubChem CID19327965
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide
SMILESCc1cnn(CCCNC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H16N4O3/c1-11-9-16-17(10-11)7-3-6-15-14(19)12-4-2-5-13(8-12)18(20)21/h2,4-5,8-10H,3,6-7H2,1H3,(H,15,19)
InChIKeyOAUVGNRTPCTPPL-UHFFFAOYSA-N
XLogP1.92
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.92
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

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19293636
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281829
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
CID 51277941
N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide
CID 111429688
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
4-chloro-N-[3-(4-methylpyrazol-1-yl)propyl]benzamide
CID 4862990
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51525726
6-methyl-N-[2-[(3-nitrobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 8990926
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281842

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide?
The IUPAC name of N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide (CID 19327965) is N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide is Cc1cnn(CCCNC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide?
The InChIKey is OAUVGNRTPCTPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-11-9-16-17(10-11)7-3-6-15-14(19)12-4-2-5-13(8-12)18(20)21/h2,4-5,8-10H,3,6-7H2,1H3,(H,15,19).
What are the key properties of N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide?
N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide has a molecular weight of 288.31 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide is sourced from PubChem (CID 19327965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).