(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one

C13H15F4N5O4 — CID 40625118

IUPAC(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one
SMILESCC[C@@H](C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H15F4N5O4/c1-3-8(20-6(2)4-9(19-20)22(25)26)11(23)21-13(24,12(16)17)5-7(18-21)10(14)15/h4,8,10,12,24H,3,5H2,1-2H3/t8-,13+/m0/s1
InChIKeyDMFVXYIKNNFCLQ-ISVAXAHUSA-N
MW381.29 g/mol
LogP1.86
Rot. Bonds6

About (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one

(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one (PubChem CID 40625118) has the molecular formula C13H15F4N5O4 and a molecular weight of 381.29 g/mol. Its IUPAC name is (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one
PubChem CID40625118
Molecular FormulaC13H15F4N5O4
Molecular Weight381.29 g/mol
Exact Mass381.11
IUPAC Name(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one
SMILESCC[C@@H](C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H15F4N5O4/c1-3-8(20-6(2)4-9(19-20)22(25)26)11(23)21-13(24,12(16)17)5-7(18-21)10(14)15/h4,8,10,12,24H,3,5H2,1-2H3/t8-,13+/m0/s1
InChIKeyDMFVXYIKNNFCLQ-ISVAXAHUSA-N
XLogP1.86
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 51.86
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 (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one?
The IUPAC name of (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one (CID 40625118) is (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one.
What is the SMILES notation for (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one?
The canonical SMILES for (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one is CC[C@@H](C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F)n1nc([N+](=O)[O-])cc1C.
What is the InChIKey of (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one?
The InChIKey is DMFVXYIKNNFCLQ-ISVAXAHUSA-N. The full InChI is InChI=1S/C13H15F4N5O4/c1-3-8(20-6(2)4-9(19-20)22(25)26)11(23)21-13(24,12(16)17)5-7(18-21)10(14)15/h4,8,10,12,24H,3,5H2,1-2H3/t8-,13+/m0/s1.
What are the key properties of (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one?
(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one has a molecular weight of 381.29 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one is sourced from PubChem (CID 40625118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).