[1-(2,2-difluoroethyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone

C11H15F2N5O3 — CID 145428020

IUPAC[1-(2,2-difluoroethyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nn(CC(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H15F2N5O3/c1-15-2-4-16(5-3-15)11(19)10-8(18(20)21)6-17(14-10)7-9(12)13/h6,9H,2-5,7H2,1H3
InChIKeyAGWCEILPFWNZFK-UHFFFAOYSA-N
MW303.27 g/mol
LogP0.44
Rot. Bonds4

About [1-(2,2-difluoroethyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone

[1-(2,2-difluoroethyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 145428020) has the molecular formula C11H15F2N5O3 and a molecular weight of 303.27 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID145428020
Molecular FormulaC11H15F2N5O3
Molecular Weight303.27 g/mol
Exact Mass303.11
IUPAC Name[1-(2,2-difluoroethyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nn(CC(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H15F2N5O3/c1-15-2-4-16(5-3-15)11(19)10-8(18(20)21)6-17(14-10)7-9(12)13/h6,9H,2-5,7H2,1H3
InChIKeyAGWCEILPFWNZFK-UHFFFAOYSA-N
XLogP0.44
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.44
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 [1-(2,2-difluoroethyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2,2-difluoroethyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 145428020) is [1-(2,2-difluoroethyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2,2-difluoroethyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2,2-difluoroethyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2nn(CC(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [1-(2,2-difluoroethyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is AGWCEILPFWNZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N5O3/c1-15-2-4-16(5-3-15)11(19)10-8(18(20)21)6-17(14-10)7-9(12)13/h6,9H,2-5,7H2,1H3.
What are the key properties of [1-(2,2-difluoroethyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(2,2-difluoroethyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 303.27 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroethyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 145428020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).