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

C20H20I2N10O2 — CID 164971374

IUPAC5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;1-methylpyrazole-3-carbonitrile
SMILESCn1cc(C(O)c2cc(C#N)nn2C)c(I)n1.Cn1cc(C=O)c(I)n1.Cn1ccc(C#N)n1
InChIInChI=1S/C10H10IN5O.C5H5IN2O.C5H5N3/c1-15-5-7(10(11)14-15)9(17)8-3-6(4-12)13-16(8)2;1-8-2-4(3-9)5(6)7-8;1-8-3-2-5(4-6)7-8/h3,5,9,17H,1-2H3;2-3H,1H3;2-3H,1H3
InChIKeyDEAFGLSIRYUURR-UHFFFAOYSA-N
MW686.26 g/mol
LogP1.84
Rot. Bonds3

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

5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;1-methylpyrazole-3-carbonitrile (PubChem CID 164971374) has the molecular formula C20H20I2N10O2 and a molecular weight of 686.26 g/mol. Its IUPAC name is 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;1-methylpyrazole-3-carbonitrile
PubChem CID164971374
Molecular FormulaC20H20I2N10O2
Molecular Weight686.26 g/mol
Exact Mass685.99
IUPAC Name5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;1-methylpyrazole-3-carbonitrile
SMILESCn1cc(C(O)c2cc(C#N)nn2C)c(I)n1.Cn1cc(C=O)c(I)n1.Cn1ccc(C#N)n1
InChIInChI=1S/C10H10IN5O.C5H5IN2O.C5H5N3/c1-15-5-7(10(11)14-15)9(17)8-3-6(4-12)13-16(8)2;1-8-2-4(3-9)5(6)7-8;1-8-3-2-5(4-6)7-8/h3,5,9,17H,1-2H3;2-3H,1H3;2-3H,1H3
InChIKeyDEAFGLSIRYUURR-UHFFFAOYSA-N
XLogP1.84
TPSA156.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-Difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole
CID 164970395
3-[Hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;2-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonitrile
CID 164964842
5-Bromo-1-ethylpyrazole-4-carbaldehyde;5-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile;1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile
CID 164988355
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

Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;1-methylpyrazole-3-carbonitrile (CID 164971374) is 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;1-methylpyrazole-3-carbonitrile is Cn1cc(C(O)c2cc(C#N)nn2C)c(I)n1.Cn1cc(C=O)c(I)n1.Cn1ccc(C#N)n1.
What is the InChIKey of 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;1-methylpyrazole-3-carbonitrile?
The InChIKey is DEAFGLSIRYUURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN5O.C5H5IN2O.C5H5N3/c1-15-5-7(10(11)14-15)9(17)8-3-6(4-12)13-16(8)2;1-8-2-4(3-9)5(6)7-8;1-8-3-2-5(4-6)7-8/h3,5,9,17H,1-2H3;2-3H,1H3;2-3H,1H3.
What are the key properties of 5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;1-methylpyrazole-3-carbonitrile?
5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;1-methylpyrazole-3-carbonitrile has a molecular weight of 686.26 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 12 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;3-iodo-1-methylpyrazole-4-carbaldehyde;1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 164971374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).