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

C11H12F3N5O4 — CID 4069588

IUPAC(1,3-dimethyl-4-nitropyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2c([N+](=O)[O-])c(C)nn2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N5O4/c1-5-4-10(21,11(12,13)14)18(15-5)9(20)8-7(19(22)23)6(2)16-17(8)3/h21H,4H2,1-3H3
InChIKeyJNJHOOJRSSNKRW-UHFFFAOYSA-N
MW335.24 g/mol
LogP1.11
Rot. Bonds2

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

(1,3-dimethyl-4-nitropyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 4069588) has the molecular formula C11H12F3N5O4 and a molecular weight of 335.24 g/mol. Its IUPAC name is (1,3-dimethyl-4-nitropyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(1,3-dimethyl-4-nitropyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID4069588
Molecular FormulaC11H12F3N5O4
Molecular Weight335.24 g/mol
Exact Mass335.08
IUPAC Name(1,3-dimethyl-4-nitropyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2c([N+](=O)[O-])c(C)nn2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N5O4/c1-5-4-10(21,11(12,13)14)18(15-5)9(20)8-7(19(22)23)6(2)16-17(8)3/h21H,4H2,1-3H3
InChIKeyJNJHOOJRSSNKRW-UHFFFAOYSA-N
XLogP1.11
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 51.11
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
(2,5-Dimethyl-4-nitropyrazol-3-yl)-(3,5-dimethylpyrazol-1-yl)methanone
CID 844737
[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
3-ethyl-1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3267089
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 3419422
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,5-dimethyl-4-nitropyrazol-3-yl)methanone
CID 4106557
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
3-Ethyl-4-nitro-1-[1-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
CID 68959993
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

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-4-nitropyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (1,3-dimethyl-4-nitropyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 4069588) is (1,3-dimethyl-4-nitropyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (1,3-dimethyl-4-nitropyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (1,3-dimethyl-4-nitropyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2c([N+](=O)[O-])c(C)nn2C)C(O)(C(F)(F)F)C1.
What is the InChIKey of (1,3-dimethyl-4-nitropyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is JNJHOOJRSSNKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O4/c1-5-4-10(21,11(12,13)14)18(15-5)9(20)8-7(19(22)23)6(2)16-17(8)3/h21H,4H2,1-3H3.
What are the key properties of (1,3-dimethyl-4-nitropyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(1,3-dimethyl-4-nitropyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 335.24 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-4-nitropyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 4069588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).