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

C11H11F4N5O4 — CID 4106557

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
SMILESCc1nn(C)c(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H11F4N5O4/c1-4-6(20(23)24)7(18(2)16-4)9(21)19-11(22,10(14)15)3-5(17-19)8(12)13/h8,10,22H,3H2,1-2H3
InChIKeyHXZXHYIABOHGSB-UHFFFAOYSA-N
MW353.23 g/mol
LogP1.06
Rot. Bonds4

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

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone (PubChem CID 4106557) has the molecular formula C11H11F4N5O4 and a molecular weight of 353.23 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
PubChem CID4106557
Molecular FormulaC11H11F4N5O4
Molecular Weight353.23 g/mol
Exact Mass353.07
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
SMILESCc1nn(C)c(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H11F4N5O4/c1-4-6(20(23)24)7(18(2)16-4)9(21)19-11(22,10(14)15)3-5(17-19)8(12)13/h8,10,22H,3H2,1-2H3
InChIKeyHXZXHYIABOHGSB-UHFFFAOYSA-N
XLogP1.06
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 51.06
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

4-nitro-1,5-dimethyl-3-(1-pyrrolidinylcarbonyl)-1H-pyrazole
CID 844675
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
CID 3266685
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 4161902
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-Methyl-4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
CID 13338438
5-Methyl-4-nitro-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxamide
CID 58935479
2-(2-Ethoxyethyl)-4-nitro-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 69370622
1-[2-(2,2-Difluoroethoxy)ethyl]-3-methyl-4-nitropyrazole-5-carboxamide
CID 87925386
[5-Carbamoyl-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-methoxy-oxoazanium
CID 88271731
1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxamide
CID 1229764
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 843509

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone (CID 4106557) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone is Cc1nn(C)c(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)c1[N+](=O)[O-].
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone?
The InChIKey is HXZXHYIABOHGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N5O4/c1-4-6(20(23)24)7(18(2)16-4)9(21)19-11(22,10(14)15)3-5(17-19)8(12)13/h8,10,22H,3H2,1-2H3.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone has a molecular weight of 353.23 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone is sourced from PubChem (CID 4106557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).