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

C16H14F3N5O4 — CID 4765932

IUPAC[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
SMILESCC1=NN(C(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C16H14F3N5O4/c1-10-6-15(26,16(17,18)19)23(21-10)14(25)12-4-2-11(3-5-12)8-22-9-13(7-20-22)24(27)28/h2-5,7,9,26H,6,8H2,1H3
InChIKeyAKZFSQOGRMLNOE-UHFFFAOYSA-N
MW397.31 g/mol
LogP2.31
Rot. Bonds4

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

[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone (PubChem CID 4765932) has the molecular formula C16H14F3N5O4 and a molecular weight of 397.31 g/mol. Its IUPAC name is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
PubChem CID4765932
Molecular FormulaC16H14F3N5O4
Molecular Weight397.31 g/mol
Exact Mass397.10
IUPAC Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
SMILESCC1=NN(C(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C16H14F3N5O4/c1-10-6-15(26,16(17,18)19)23(21-10)14(25)12-4-2-11(3-5-12)8-22-9-13(7-20-22)24(27)28/h2-5,7,9,26H,6,8H2,1H3
InChIKeyAKZFSQOGRMLNOE-UHFFFAOYSA-N
XLogP2.31
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 52.31
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-[(2-methylphenyl)carbonyl]-4-nitro-1H-pyrazole
CID 674641
1-benzoyl-4-nitro-1H-pyrazole
CID 674651
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 4140879
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4766211
N-{4-nitrophenyl}-4-({4-nitro-1H-pyrazol-1-yl}methyl)benzamide
CID 5183063
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]methanone
CID 4094910
4-({4-nitro-1H-pyrazol-1-yl}methyl)-N-(1-phenylethyl)benzamide
CID 4145564
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 4765880
[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4766019
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 4766221
Pyrazole, 1-(2-fluorobenzoyl)-4-nitro-
CID 579427
(2-fluorophenyl)(3-methyl-4-nitro-1H-pyrazol-1-yl)methanone
CID 699003

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone (CID 4765932) is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone is CC1=NN(C(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The InChIKey is AKZFSQOGRMLNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O4/c1-10-6-15(26,16(17,18)19)23(21-10)14(25)12-4-2-11(3-5-12)8-22-9-13(7-20-22)24(27)28/h2-5,7,9,26H,6,8H2,1H3.
What are the key properties of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone?
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone has a molecular weight of 397.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 4765932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).