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

C12H14F3N5O5 — CID 3313883

IUPAC1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
SMILESCOc1nn(C(C)C(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F3N5O5/c1-6-4-11(22,12(13,14)15)19(16-6)10(21)7(2)18-5-8(20(23)24)9(17-18)25-3/h5,7,22H,4H2,1-3H3
InChIKeyMHLDSXWEAMJATC-UHFFFAOYSA-N
MW365.27 g/mol
LogP1.22
Rot. Bonds4

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

1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one (PubChem CID 3313883) has the molecular formula C12H14F3N5O5 and a molecular weight of 365.27 g/mol. Its IUPAC name is 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
PubChem CID3313883
Molecular FormulaC12H14F3N5O5
Molecular Weight365.27 g/mol
Exact Mass365.09
IUPAC Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
SMILESCOc1nn(C(C)C(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F3N5O5/c1-6-4-11(22,12(13,14)15)19(16-6)10(21)7(2)18-5-8(20(23)24)9(17-18)25-3/h5,7,22H,4H2,1-3H3
InChIKeyMHLDSXWEAMJATC-UHFFFAOYSA-N
XLogP1.22
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-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

Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one (CID 3313883) is 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one is COc1nn(C(C)C(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is MHLDSXWEAMJATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O5/c1-6-4-11(22,12(13,14)15)19(16-6)10(21)7(2)18-5-8(20(23)24)9(17-18)25-3/h5,7,22H,4H2,1-3H3.
What are the key properties of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 365.27 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 3313883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).