N-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C14H13N5O3 — CID 2235753

IUPACN-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(C#N)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O3/c1-9-14(19(21)22)10(2)18(17-9)8-13(20)16-12-5-3-11(7-15)4-6-12/h3-6H,8H2,1-2H3,(H,16,20)
InChIKeyBYSUQZMRHNYJHP-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.92
Rot. Bonds4

About N-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 2235753) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID2235753
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC NameN-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(C#N)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O3/c1-9-14(19(21)22)10(2)18(17-9)8-13(20)16-12-5-3-11(7-15)4-6-12/h3-6H,8H2,1-2H3,(H,16,20)
InChIKeyBYSUQZMRHNYJHP-UHFFFAOYSA-N
XLogP1.92
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.92
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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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 2235753) is N-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2ccc(C#N)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is BYSUQZMRHNYJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-9-14(19(21)22)10(2)18(17-9)8-13(20)16-12-5-3-11(7-15)4-6-12/h3-6H,8H2,1-2H3,(H,16,20).
What are the key properties of N-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 299.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 2235753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).