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

C10H9F4IN4O2 — CID 1233767

IUPAC[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone
SMILESCn1ncc(I)c1C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F
InChIInChI=1S/C10H9F4IN4O2/c1-18-6(4(15)3-16-18)8(20)19-10(21,9(13)14)2-5(17-19)7(11)12/h3,7,9,21H,2H2,1H3/t10-/m1/s1
InChIKeyVFWRXYXPMDZWHH-SNVBAGLBSA-N
MW420.10 g/mol
LogP1.45
Rot. Bonds3

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

[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone (PubChem CID 1233767) has the molecular formula C10H9F4IN4O2 and a molecular weight of 420.10 g/mol. Its IUPAC name is [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone
PubChem CID1233767
Molecular FormulaC10H9F4IN4O2
Molecular Weight420.10 g/mol
Exact Mass419.97
IUPAC Name[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone
SMILESCn1ncc(I)c1C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F
InChIInChI=1S/C10H9F4IN4O2/c1-18-6(4(15)3-16-18)8(20)19-10(21,9(13)14)2-5(17-19)7(11)12/h3,7,9,21H,2H2,1H3/t10-/m1/s1
InChIKeyVFWRXYXPMDZWHH-SNVBAGLBSA-N
XLogP1.45
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.10
LogP ≤ 51.45
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 [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone?
The IUPAC name of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone (CID 1233767) is [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone is Cn1ncc(I)c1C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F.
What is the InChIKey of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone?
The InChIKey is VFWRXYXPMDZWHH-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H9F4IN4O2/c1-18-6(4(15)3-16-18)8(20)19-10(21,9(13)14)2-5(17-19)7(11)12/h3,7,9,21H,2H2,1H3/t10-/m1/s1.
What are the key properties of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone?
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone has a molecular weight of 420.10 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 1233767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).