5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile

C10H10IN5O — CID 164719334

IUPAC5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1cc(C(O)c2cc(C#N)nn2C)c(I)n1
InChIInChI=1S/C10H10IN5O/c1-15-5-7(10(11)14-15)9(17)8-3-6(4-12)13-16(8)2/h3,5,9,17H,1-2H3
InChIKeyOYOTWHPFVNSDRK-UHFFFAOYSA-N
MW343.13 g/mol
LogP0.71
Rot. Bonds2

About 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile

5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 164719334) has the molecular formula C10H10IN5O and a molecular weight of 343.13 g/mol. Its IUPAC name is 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID164719334
Molecular FormulaC10H10IN5O
Molecular Weight343.13 g/mol
Exact Mass342.99
IUPAC Name5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1cc(C(O)c2cc(C#N)nn2C)c(I)n1
InChIInChI=1S/C10H10IN5O/c1-15-5-7(10(11)14-15)9(17)8-3-6(4-12)13-16(8)2/h3,5,9,17H,1-2H3
InChIKeyOYOTWHPFVNSDRK-UHFFFAOYSA-N
XLogP0.71
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile (CID 164719334) is 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile is Cn1cc(C(O)c2cc(C#N)nn2C)c(I)n1.
What is the InChIKey of 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is OYOTWHPFVNSDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN5O/c1-15-5-7(10(11)14-15)9(17)8-3-6(4-12)13-16(8)2/h3,5,9,17H,1-2H3.
What are the key properties of 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 343.13 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 164719334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).