N-[4-(dimethylamino)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C15H19N5O3 — CID 753066

IUPACN-[4-(dimethylamino)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(N(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H19N5O3/c1-10-15(20(22)23)11(2)19(17-10)9-14(21)16-12-5-7-13(8-6-12)18(3)4/h5-8H,9H2,1-4H3,(H,16,21)
InChIKeyMCDUCNHLDFBGMN-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.11
Rot. Bonds5

About N-[4-(dimethylamino)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[4-(dimethylamino)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 753066) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID753066
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC NameN-[4-(dimethylamino)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(N(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H19N5O3/c1-10-15(20(22)23)11(2)19(17-10)9-14(21)16-12-5-7-13(8-6-12)18(3)4/h5-8H,9H2,1-4H3,(H,16,21)
InChIKeyMCDUCNHLDFBGMN-UHFFFAOYSA-N
XLogP2.11
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(dimethylamino)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 753066) is N-[4-(dimethylamino)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2ccc(N(C)C)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is MCDUCNHLDFBGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-10-15(20(22)23)11(2)19(17-10)9-14(21)16-12-5-7-13(8-6-12)18(3)4/h5-8H,9H2,1-4H3,(H,16,21).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-[4-(dimethylamino)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 317.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 753066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).