N-[2-(dimethylamino)-2-oxoethyl]-3-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide

C12H16F3N5O4 — CID 86834250

IUPACN-[2-(dimethylamino)-2-oxoethyl]-3-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)C(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H16F3N5O4/c1-17(2)11(22)7-18(8-12(13,14)15)10(21)3-4-19-6-9(5-16-19)20(23)24/h5-6H,3-4,7-8H2,1-2H3
InChIKeyCVNDFZOFWIQKIN-UHFFFAOYSA-N
MW351.29 g/mol
LogP0.66
Rot. Bonds7

About N-[2-(dimethylamino)-2-oxoethyl]-3-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide

N-[2-(dimethylamino)-2-oxoethyl]-3-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 86834250) has the molecular formula C12H16F3N5O4 and a molecular weight of 351.29 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-oxoethyl]-3-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-oxoethyl]-3-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID86834250
Molecular FormulaC12H16F3N5O4
Molecular Weight351.29 g/mol
Exact Mass351.12
IUPAC NameN-[2-(dimethylamino)-2-oxoethyl]-3-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)C(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H16F3N5O4/c1-17(2)11(22)7-18(8-12(13,14)15)10(21)3-4-19-6-9(5-16-19)20(23)24/h5-6H,3-4,7-8H2,1-2H3
InChIKeyCVNDFZOFWIQKIN-UHFFFAOYSA-N
XLogP0.66
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 50.66
H-Bond Donors ≤ 50
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-[2-(dimethylamino)-2-oxoethyl]-3-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-3-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide (CID 86834250) is N-[2-(dimethylamino)-2-oxoethyl]-3-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-oxoethyl]-3-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for N-[2-(dimethylamino)-2-oxoethyl]-3-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide is CN(C)C(=O)CN(CC(F)(F)F)C(=O)CCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[2-(dimethylamino)-2-oxoethyl]-3-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is CVNDFZOFWIQKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O4/c1-17(2)11(22)7-18(8-12(13,14)15)10(21)3-4-19-6-9(5-16-19)20(23)24/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)-2-oxoethyl]-3-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide?
N-[2-(dimethylamino)-2-oxoethyl]-3-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 351.29 g/mol, XLogP of 0.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-oxoethyl]-3-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 86834250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).