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

C11H13F2N5O4 — CID 17021253

IUPAC1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC1=NN(C(=O)C(C)n2cc([N+](=O)[O-])cn2)C(O)(C(F)F)C1
InChIInChI=1S/C11H13F2N5O4/c1-6-3-11(20,10(12)13)17(15-6)9(19)7(2)16-5-8(4-14-16)18(21)22/h4-5,7,10,20H,3H2,1-2H3
InChIKeyJBDDZNPNDXNKDZ-UHFFFAOYSA-N
MW317.25 g/mol
LogP0.91
Rot. Bonds4

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

1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 17021253) has the molecular formula C11H13F2N5O4 and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID17021253
Molecular FormulaC11H13F2N5O4
Molecular Weight317.25 g/mol
Exact Mass317.09
IUPAC Name1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC1=NN(C(=O)C(C)n2cc([N+](=O)[O-])cn2)C(O)(C(F)F)C1
InChIInChI=1S/C11H13F2N5O4/c1-6-3-11(20,10(12)13)17(15-6)9(19)7(2)16-5-8(4-14-16)18(21)22/h4-5,7,10,20H,3H2,1-2H3
InChIKeyJBDDZNPNDXNKDZ-UHFFFAOYSA-N
XLogP0.91
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 50.91
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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Related Compounds

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 4766223
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 5143772
1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(3-methyl-4-nitro-1H-pyrazol-1-yl)ethanone
CID 17024475
2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide
CID 169172853
2-(4-nitro-1H-pyrazol-1-yl)-1-(pyrrolidin-1-yl)propan-1-one
CID 4916126
1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 1231888
1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 1231889
1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 1235900
1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 1235901
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
CID 4774726
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-methyl-3-(4-nitro-1H-pyrazol-1-yl)propan-1-one
CID 4774739
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-nitro-1H-pyrazol-1-yl)propan-1-one
CID 17021228

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one (CID 17021253) is 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one is CC1=NN(C(=O)C(C)n2cc([N+](=O)[O-])cn2)C(O)(C(F)F)C1.
What is the InChIKey of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is JBDDZNPNDXNKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5O4/c1-6-3-11(20,10(12)13)17(15-6)9(19)7(2)16-5-8(4-14-16)18(21)22/h4-5,7,10,20H,3H2,1-2H3.
What are the key properties of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 317.25 g/mol, XLogP of 0.91, 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-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 17021253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).