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

C18H18F3N5O4 — CID 998327

IUPAC[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C18H18F3N5O4/c1-10-8-17(28,18(19,20)21)25(22-10)16(27)14-6-4-13(5-7-14)9-24-12(3)15(26(29)30)11(2)23-24/h4-7,28H,8-9H2,1-3H3/t17-/m1/s1
InChIKeyRRFNBODQRSSBGR-QGZVFWFLSA-N
MW425.37 g/mol
LogP2.93
Rot. Bonds4

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

[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 998327) has the molecular formula C18H18F3N5O4 and a molecular weight of 425.37 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID998327
Molecular FormulaC18H18F3N5O4
Molecular Weight425.37 g/mol
Exact Mass425.13
IUPAC Name[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C18H18F3N5O4/c1-10-8-17(28,18(19,20)21)25(22-10)16(27)14-6-4-13(5-7-14)9-24-12(3)15(26(29)30)11(2)23-24/h4-7,28H,8-9H2,1-3H3/t17-/m1/s1
InChIKeyRRFNBODQRSSBGR-QGZVFWFLSA-N
XLogP2.93
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 52.93
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-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566627
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 9269248
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 615660
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 9225577
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120945256

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 998327) is [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)[C@](O)(C(F)(F)F)C1.
What is the InChIKey of [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is RRFNBODQRSSBGR-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18F3N5O4/c1-10-8-17(28,18(19,20)21)25(22-10)16(27)14-6-4-13(5-7-14)9-24-12(3)15(26(29)30)11(2)23-24/h4-7,28H,8-9H2,1-3H3/t17-/m1/s1.
What are the key properties of [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 425.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 998327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).