1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone

C12H13F4N5O4 — CID 1231872

IUPAC1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H13F4N5O4/c1-5-9(21(24)25)6(2)19(17-5)4-8(22)20-12(23,11(15)16)3-7(18-20)10(13)14/h10-11,23H,3-4H2,1-2H3/t12-/m0/s1
InChIKeyQYBKKIIJOMRPDZ-LBPRGKRZSA-N
MW367.26 g/mol
LogP1.22
Rot. Bonds5

About 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone

1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone (PubChem CID 1231872) has the molecular formula C12H13F4N5O4 and a molecular weight of 367.26 g/mol. Its IUPAC name is 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
PubChem CID1231872
Molecular FormulaC12H13F4N5O4
Molecular Weight367.26 g/mol
Exact Mass367.09
IUPAC Name1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H13F4N5O4/c1-5-9(21(24)25)6(2)19(17-5)4-8(22)20-12(23,11(15)16)3-7(18-20)10(13)14/h10-11,23H,3-4H2,1-2H3/t12-/m0/s1
InChIKeyQYBKKIIJOMRPDZ-LBPRGKRZSA-N
XLogP1.22
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 51.22
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-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 4161902
[3-(difluoromethyl)-5-methyl-4-nitro-1H-pyrazol-1-yl]acetic acid
CID 1419117
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 749620
2-[5-Methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 4191954
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-(3,5-Dimethyl-4-nitropyrazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 40099848
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 3419422
(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 4069588
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,5-dimethyl-4-nitropyrazol-3-yl)methanone
CID 4106557
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 843509
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 843510
1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 1231873

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone (CID 1231872) is 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone is Cc1nn(CC(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The InChIKey is QYBKKIIJOMRPDZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13F4N5O4/c1-5-9(21(24)25)6(2)19(17-5)4-8(22)20-12(23,11(15)16)3-7(18-20)10(13)14/h10-11,23H,3-4H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone has a molecular weight of 367.26 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 1231872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).