N-(4-cyano-1-propan-2-ylpyrazol-3-yl)-5-methyl-2-nitrobenzamide

C15H15N5O3 — CID 71853025

IUPACN-(4-cyano-1-propan-2-ylpyrazol-3-yl)-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)Nc2nn(C(C)C)cc2C#N)c1
InChIInChI=1S/C15H15N5O3/c1-9(2)19-8-11(7-16)14(18-19)17-15(21)12-6-10(3)4-5-13(12)20(22)23/h4-6,8-9H,1-3H3,(H,17,18,21)
InChIKeyOVTUMRCDCNAWBT-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.80
Rot. Bonds4

About N-(4-cyano-1-propan-2-ylpyrazol-3-yl)-5-methyl-2-nitrobenzamide

N-(4-cyano-1-propan-2-ylpyrazol-3-yl)-5-methyl-2-nitrobenzamide (PubChem CID 71853025) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is N-(4-cyano-1-propan-2-ylpyrazol-3-yl)-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-cyano-1-propan-2-ylpyrazol-3-yl)-5-methyl-2-nitrobenzamide
PubChem CID71853025
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC NameN-(4-cyano-1-propan-2-ylpyrazol-3-yl)-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)Nc2nn(C(C)C)cc2C#N)c1
InChIInChI=1S/C15H15N5O3/c1-9(2)19-8-11(7-16)14(18-19)17-15(21)12-6-10(3)4-5-13(12)20(22)23/h4-6,8-9H,1-3H3,(H,17,18,21)
InChIKeyOVTUMRCDCNAWBT-UHFFFAOYSA-N
XLogP2.80
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.80
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-(3-chloropyrazin-2-yl)-5-methyl-2-nitrobenzamide
CID 102989237
N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide
CID 115672412
N-(3-cyanophenyl)-5-methyl-2-nitrobenzamide
CID 65461418
N-(3-chloro-2-pyridinyl)-5-methyl-2-nitrobenzamide
CID 103943486
N-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-nitrobenzamide
CID 79027526
2-(5-methyl-2-nitrobenzoyl)butanenitrile
CID 65460423
N-(1H-imidazol-2-yl)-5-methyl-2-nitrobenzamide
CID 65461031
5-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
CID 115661769
N-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide
CID 114305846
N-(4-cyano-1-propan-2-ylpyrazol-3-yl)-4-pyrazol-1-ylpyridine-2-carboxamide
CID 71853024
N-(4-chloro-2-nitrophenyl)-5-methyl-2-nitrobenzamide
CID 134120931
N-(1-cyanoethyl)-N,5-dimethyl-2-nitrobenzamide
CID 65462825

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-propan-2-ylpyrazol-3-yl)-5-methyl-2-nitrobenzamide?
The IUPAC name of N-(4-cyano-1-propan-2-ylpyrazol-3-yl)-5-methyl-2-nitrobenzamide (CID 71853025) is N-(4-cyano-1-propan-2-ylpyrazol-3-yl)-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(4-cyano-1-propan-2-ylpyrazol-3-yl)-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-(4-cyano-1-propan-2-ylpyrazol-3-yl)-5-methyl-2-nitrobenzamide is Cc1ccc([N+](=O)[O-])c(C(=O)Nc2nn(C(C)C)cc2C#N)c1.
What is the InChIKey of N-(4-cyano-1-propan-2-ylpyrazol-3-yl)-5-methyl-2-nitrobenzamide?
The InChIKey is OVTUMRCDCNAWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-9(2)19-8-11(7-16)14(18-19)17-15(21)12-6-10(3)4-5-13(12)20(22)23/h4-6,8-9H,1-3H3,(H,17,18,21).
What are the key properties of N-(4-cyano-1-propan-2-ylpyrazol-3-yl)-5-methyl-2-nitrobenzamide?
N-(4-cyano-1-propan-2-ylpyrazol-3-yl)-5-methyl-2-nitrobenzamide has a molecular weight of 313.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-propan-2-ylpyrazol-3-yl)-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 71853025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).