1-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone

C11H13F2N5O5 — CID 1226234

IUPAC1-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
SMILESCOc1nn(CC(=O)N2N=C(C)C[C@]2(O)C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F2N5O5/c1-6-3-11(20,10(12)13)17(14-6)8(19)5-16-4-7(18(21)22)9(15-16)23-2/h4,10,20H,3,5H2,1-2H3/t11-/m0/s1
InChIKeyMMVLZKQPEBYHMF-NSHDSACASA-N
MW333.25 g/mol
LogP0.36
Rot. Bonds5

About 1-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone

1-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone (PubChem CID 1226234) has the molecular formula C11H13F2N5O5 and a molecular weight of 333.25 g/mol. Its IUPAC name is 1-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
PubChem CID1226234
Molecular FormulaC11H13F2N5O5
Molecular Weight333.25 g/mol
Exact Mass333.09
IUPAC Name1-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
SMILESCOc1nn(CC(=O)N2N=C(C)C[C@]2(O)C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F2N5O5/c1-6-3-11(20,10(12)13)17(14-6)8(19)5-16-4-7(18(21)22)9(15-16)23-2/h4,10,20H,3,5H2,1-2H3/t11-/m0/s1
InChIKeyMMVLZKQPEBYHMF-NSHDSACASA-N
XLogP0.36
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 50.36
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'}

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Related Compounds

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 5054022
1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
CID 5014870
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
CID 3326510
Ethanone, 1-(4,5-dihydro-5-hydroxy-3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)-2-(3-methoxy-4-nitro-1H-pyrazol-1-yl)-
CID 4198483
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 3313883
1-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
CID 1226235
(2S)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 1231866
(2R)-1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 1231867
(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 1231868
(2R)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 1231869
1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
CID 1231879
1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
CID 1231880

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone (CID 1226234) is 1-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone is COc1nn(CC(=O)N2N=C(C)C[C@]2(O)C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone?
The InChIKey is MMVLZKQPEBYHMF-NSHDSACASA-N. The full InChI is InChI=1S/C11H13F2N5O5/c1-6-3-11(20,10(12)13)17(14-6)8(19)5-16-4-7(18(21)22)9(15-16)23-2/h4,10,20H,3,5H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone?
1-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone has a molecular weight of 333.25 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 1226234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).