1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one

C12H15F2N5O4 — CID 17022206

IUPAC1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
SMILESCC1=NN(C(=O)C(C)n2nc([N+](=O)[O-])cc2C)C(O)(C(F)F)C1
InChIInChI=1S/C12H15F2N5O4/c1-6-5-12(21,11(13)14)18(15-6)10(20)8(3)17-7(2)4-9(16-17)19(22)23/h4,8,11,21H,5H2,1-3H3
InChIKeyJWTBURMIOYXIOA-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.22
Rot. Bonds4

About 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one

1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one (PubChem CID 17022206) has the molecular formula C12H15F2N5O4 and a molecular weight of 331.28 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
PubChem CID17022206
Molecular FormulaC12H15F2N5O4
Molecular Weight331.28 g/mol
Exact Mass331.11
IUPAC Name1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
SMILESCC1=NN(C(=O)C(C)n2nc([N+](=O)[O-])cc2C)C(O)(C(F)F)C1
InChIInChI=1S/C12H15F2N5O4/c1-6-5-12(21,11(13)14)18(15-6)10(20)8(3)17-7(2)4-9(16-17)19(22)23/h4,8,11,21H,5H2,1-3H3
InChIKeyJWTBURMIOYXIOA-UHFFFAOYSA-N
XLogP1.22
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one (CID 17022206) is 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one is CC1=NN(C(=O)C(C)n2nc([N+](=O)[O-])cc2C)C(O)(C(F)F)C1.
What is the InChIKey of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one?
The InChIKey is JWTBURMIOYXIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N5O4/c1-6-5-12(21,11(13)14)18(15-6)10(20)8(3)17-7(2)4-9(16-17)19(22)23/h4,8,11,21H,5H2,1-3H3.
What are the key properties of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one?
1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one has a molecular weight of 331.28 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 17022206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).