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

C20H20I2N10O — CID 165023661

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

5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 165023661) has the molecular formula C20H20I2N10O and a molecular weight of 670.26 g/mol. Its IUPAC name is 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
• PubChem CID: 165023661
• Molecular Formula: C20H20I2N10O
• Molecular Weight: 670.26 g/mol
• Exact Mass: 669.99
• IUPAC Name: 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
• SMILES: Cn1cc(C(O)c2cc(C#N)nn2C)c(I)n1.Cn1cc(Cc2cc(C#N)nn2C)c(I)n1
• InChI: InChI=1S/C10H10IN5O.C10H10IN5/c1-15-5-7(10(11)14-15)9(17)8-3-6(4-12)13-16(8)2;1-15-6-7(10(11)14-15)3-9-4-8(5-12)13-16(9)2/h3,5,9,17H,1-2H3;4,6H,3H2,1-2H3
• InChIKey: LNTHFSMBWVDNOW-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 139.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.26
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;5-[(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;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile (CID 165023661) is 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;5-[(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;5-[(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;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile is Cn1cc(C(O)c2cc(C#N)nn2C)c(I)n1.Cn1cc(Cc2cc(C#N)nn2C)c(I)n1.

What is the InChIKey of 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?

The InChIKey is LNTHFSMBWVDNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN5O.C10H10IN5/c1-15-5-7(10(11)14-15)9(17)8-3-6(4-12)13-16(8)2;1-15-6-7(10(11)14-15)3-9-4-8(5-12)13-16(9)2/h3,5,9,17H,1-2H3;4,6H,3H2,1-2H3.

What are the key properties of 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?

5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 670.26 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 11 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;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 165023661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).