[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone

C10H11F2IN4O2 — CID 19579038

IUPAC[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
SMILESCC1=NN(C(=O)c2nn(C)cc2I)C(O)(C(F)F)C1
InChIInChI=1S/C10H11F2IN4O2/c1-5-3-10(19,9(11)12)17(14-5)8(18)7-6(13)4-16(2)15-7/h4,9,19H,3H2,1-2H3
InChIKeyOQLYBIQYBPRHKA-UHFFFAOYSA-N
MW384.12 g/mol
LogP1.20
Rot. Bonds2

About [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone

[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone (PubChem CID 19579038) has the molecular formula C10H11F2IN4O2 and a molecular weight of 384.12 g/mol. Its IUPAC name is [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
PubChem CID19579038
Molecular FormulaC10H11F2IN4O2
Molecular Weight384.12 g/mol
Exact Mass383.99
IUPAC Name[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
SMILESCC1=NN(C(=O)c2nn(C)cc2I)C(O)(C(F)F)C1
InChIInChI=1S/C10H11F2IN4O2/c1-5-3-10(19,9(11)12)17(14-5)8(18)7-6(13)4-16(2)15-7/h4,9,19H,3H2,1-2H3
InChIKeyOQLYBIQYBPRHKA-UHFFFAOYSA-N
XLogP1.20
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.12
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?
The IUPAC name of [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone (CID 19579038) is [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone is CC1=NN(C(=O)c2nn(C)cc2I)C(O)(C(F)F)C1.
What is the InChIKey of [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?
The InChIKey is OQLYBIQYBPRHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2IN4O2/c1-5-3-10(19,9(11)12)17(14-5)8(18)7-6(13)4-16(2)15-7/h4,9,19H,3H2,1-2H3.
What are the key properties of [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?
[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone has a molecular weight of 384.12 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 19579038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).