N-(dimethylcarbamoyl)-3-(1-methyl-3-nitropyrazol-4-yl)prop-2-enamide

C10H13N5O4 — CID 54194811

IUPACN-(dimethylcarbamoyl)-3-(1-methyl-3-nitropyrazol-4-yl)prop-2-enamide
SMILESCN(C)C(=O)NC(=O)C=Cc1cn(C)nc1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O4/c1-13(2)10(17)11-8(16)5-4-7-6-14(3)12-9(7)15(18)19/h4-6H,1-3H3,(H,11,16,17)
InChIKeyPLBGVSWYQCWPCI-UHFFFAOYSA-N
MW267.25 g/mol
LogP0.14
Rot. Bonds3

About N-(dimethylcarbamoyl)-3-(1-methyl-3-nitropyrazol-4-yl)prop-2-enamide

N-(dimethylcarbamoyl)-3-(1-methyl-3-nitropyrazol-4-yl)prop-2-enamide (PubChem CID 54194811) has the molecular formula C10H13N5O4 and a molecular weight of 267.25 g/mol. Its IUPAC name is N-(dimethylcarbamoyl)-3-(1-methyl-3-nitropyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(dimethylcarbamoyl)-3-(1-methyl-3-nitropyrazol-4-yl)prop-2-enamide
PubChem CID54194811
Molecular FormulaC10H13N5O4
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC NameN-(dimethylcarbamoyl)-3-(1-methyl-3-nitropyrazol-4-yl)prop-2-enamide
SMILESCN(C)C(=O)NC(=O)C=Cc1cn(C)nc1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O4/c1-13(2)10(17)11-8(16)5-4-7-6-14(3)12-9(7)15(18)19/h4-6H,1-3H3,(H,11,16,17)
InChIKeyPLBGVSWYQCWPCI-UHFFFAOYSA-N
XLogP0.14
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-(dimethylcarbamoyl)-3-(1-methyl-3-nitropyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-(dimethylcarbamoyl)-3-(1-methyl-3-nitropyrazol-4-yl)prop-2-enamide (CID 54194811) is N-(dimethylcarbamoyl)-3-(1-methyl-3-nitropyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-(dimethylcarbamoyl)-3-(1-methyl-3-nitropyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-(dimethylcarbamoyl)-3-(1-methyl-3-nitropyrazol-4-yl)prop-2-enamide is CN(C)C(=O)NC(=O)C=Cc1cn(C)nc1[N+](=O)[O-].
What is the InChIKey of N-(dimethylcarbamoyl)-3-(1-methyl-3-nitropyrazol-4-yl)prop-2-enamide?
The InChIKey is PLBGVSWYQCWPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4/c1-13(2)10(17)11-8(16)5-4-7-6-14(3)12-9(7)15(18)19/h4-6H,1-3H3,(H,11,16,17).
What are the key properties of N-(dimethylcarbamoyl)-3-(1-methyl-3-nitropyrazol-4-yl)prop-2-enamide?
N-(dimethylcarbamoyl)-3-(1-methyl-3-nitropyrazol-4-yl)prop-2-enamide has a molecular weight of 267.25 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylcarbamoyl)-3-(1-methyl-3-nitropyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 54194811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).