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

C12H15F2N5O4 — CID 19580864

IUPAC1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC1=NN(C(=O)C(C)Cn2cc([N+](=O)[O-])cn2)C(O)(C(F)F)C1
InChIInChI=1S/C12H15F2N5O4/c1-7(5-17-6-9(4-15-17)19(22)23)10(20)18-12(21,11(13)14)3-8(2)16-18/h4,6-7,11,21H,3,5H2,1-2H3
InChIKeyHDXJMXXUVXWZSY-UHFFFAOYSA-N
MW331.28 g/mol
LogP0.99
Rot. Bonds5

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

1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 19580864) 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-methyl-3-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID19580864
Molecular FormulaC12H15F2N5O4
Molecular Weight331.28 g/mol
Exact Mass331.11
IUPAC Name1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC1=NN(C(=O)C(C)Cn2cc([N+](=O)[O-])cn2)C(O)(C(F)F)C1
InChIInChI=1S/C12H15F2N5O4/c1-7(5-17-6-9(4-15-17)19(22)23)10(20)18-12(21,11(13)14)3-8(2)16-18/h4,6-7,11,21H,3,5H2,1-2H3
InChIKeyHDXJMXXUVXWZSY-UHFFFAOYSA-N
XLogP0.99
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 50.99
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
CID 17021269
(2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 40610219
2-(4-bromopyrazol-1-yl)-1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone
CID 40610149
2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 19562392
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropan-1-one
CID 19519017
4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride
CID 19562474
N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19564203
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562440
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19540245
1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19540253
2-methyl-3-(4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 19564176
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562469

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one (CID 19580864) is 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-3-(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-methyl-3-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one is CC1=NN(C(=O)C(C)Cn2cc([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-methyl-3-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is HDXJMXXUVXWZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N5O4/c1-7(5-17-6-9(4-15-17)19(22)23)10(20)18-12(21,11(13)14)3-8(2)16-18/h4,6-7,11,21H,3,5H2,1-2H3.
What are the key properties of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one?
1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 331.28 g/mol, XLogP of 0.99, 5 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-methyl-3-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19580864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).