1H-imidazole-5-carbonitrile;(3-iodo-1-methylpyrazol-4-yl)methanol;1-[(3-iodo-1-methylpyrazol-4-yl)methyl]imidazole-4-carbonitrile

C18H18I2N10O — CID 165018107

IUPAC1H-imidazole-5-carbonitrile;(3-iodo-1-methylpyrazol-4-yl)methanol;1-[(3-iodo-1-methylpyrazol-4-yl)methyl]imidazole-4-carbonitrile
SMILESCn1cc(CO)c(I)n1.Cn1cc(Cn2cnc(C#N)c2)c(I)n1.N#Cc1cnc[nH]1
InChIInChI=1S/C9H8IN5.C5H7IN2O.C4H3N3/c1-14-3-7(9(10)13-14)4-15-5-8(2-11)12-6-15;1-8-2-4(3-9)5(6)7-8;5-1-4-2-6-3-7-4/h3,5-6H,4H2,1H3;2,9H,3H2,1H3;2-3H,(H,6,7)
InChIKeyKSZIDWNPGHCVDJ-UHFFFAOYSA-N
MW644.22 g/mol
LogP1.94
Rot. Bonds3

About 1H-imidazole-5-carbonitrile;(3-iodo-1-methylpyrazol-4-yl)methanol;1-[(3-iodo-1-methylpyrazol-4-yl)methyl]imidazole-4-carbonitrile

1H-imidazole-5-carbonitrile;(3-iodo-1-methylpyrazol-4-yl)methanol;1-[(3-iodo-1-methylpyrazol-4-yl)methyl]imidazole-4-carbonitrile (PubChem CID 165018107) has the molecular formula C18H18I2N10O and a molecular weight of 644.22 g/mol. Its IUPAC name is 1H-imidazole-5-carbonitrile;(3-iodo-1-methylpyrazol-4-yl)methanol;1-[(3-iodo-1-methylpyrazol-4-yl)methyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1H-imidazole-5-carbonitrile;(3-iodo-1-methylpyrazol-4-yl)methanol;1-[(3-iodo-1-methylpyrazol-4-yl)methyl]imidazole-4-carbonitrile
PubChem CID165018107
Molecular FormulaC18H18I2N10O
Molecular Weight644.22 g/mol
Exact Mass643.98
IUPAC Name1H-imidazole-5-carbonitrile;(3-iodo-1-methylpyrazol-4-yl)methanol;1-[(3-iodo-1-methylpyrazol-4-yl)methyl]imidazole-4-carbonitrile
SMILESCn1cc(CO)c(I)n1.Cn1cc(Cn2cnc(C#N)c2)c(I)n1.N#Cc1cnc[nH]1
InChIInChI=1S/C9H8IN5.C5H7IN2O.C4H3N3/c1-14-3-7(9(10)13-14)4-15-5-8(2-11)12-6-15;1-8-2-4(3-9)5(6)7-8;5-1-4-2-6-3-7-4/h3,5-6H,4H2,1H3;2,9H,3H2,1H3;2-3H,(H,6,7)
InChIKeyKSZIDWNPGHCVDJ-UHFFFAOYSA-N
XLogP1.94
TPSA149.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.22
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole-5-carbonitrile;(3-iodo-1-methylpyrazol-4-yl)methanol;1-[(3-iodo-1-methylpyrazol-4-yl)methyl]imidazole-4-carbonitrile?
The IUPAC name of 1H-imidazole-5-carbonitrile;(3-iodo-1-methylpyrazol-4-yl)methanol;1-[(3-iodo-1-methylpyrazol-4-yl)methyl]imidazole-4-carbonitrile (CID 165018107) is 1H-imidazole-5-carbonitrile;(3-iodo-1-methylpyrazol-4-yl)methanol;1-[(3-iodo-1-methylpyrazol-4-yl)methyl]imidazole-4-carbonitrile.
What is the SMILES notation for 1H-imidazole-5-carbonitrile;(3-iodo-1-methylpyrazol-4-yl)methanol;1-[(3-iodo-1-methylpyrazol-4-yl)methyl]imidazole-4-carbonitrile?
The canonical SMILES for 1H-imidazole-5-carbonitrile;(3-iodo-1-methylpyrazol-4-yl)methanol;1-[(3-iodo-1-methylpyrazol-4-yl)methyl]imidazole-4-carbonitrile is Cn1cc(CO)c(I)n1.Cn1cc(Cn2cnc(C#N)c2)c(I)n1.N#Cc1cnc[nH]1.
What is the InChIKey of 1H-imidazole-5-carbonitrile;(3-iodo-1-methylpyrazol-4-yl)methanol;1-[(3-iodo-1-methylpyrazol-4-yl)methyl]imidazole-4-carbonitrile?
The InChIKey is KSZIDWNPGHCVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN5.C5H7IN2O.C4H3N3/c1-14-3-7(9(10)13-14)4-15-5-8(2-11)12-6-15;1-8-2-4(3-9)5(6)7-8;5-1-4-2-6-3-7-4/h3,5-6H,4H2,1H3;2,9H,3H2,1H3;2-3H,(H,6,7).
What are the key properties of 1H-imidazole-5-carbonitrile;(3-iodo-1-methylpyrazol-4-yl)methanol;1-[(3-iodo-1-methylpyrazol-4-yl)methyl]imidazole-4-carbonitrile?
1H-imidazole-5-carbonitrile;(3-iodo-1-methylpyrazol-4-yl)methanol;1-[(3-iodo-1-methylpyrazol-4-yl)methyl]imidazole-4-carbonitrile has a molecular weight of 644.22 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole-5-carbonitrile;(3-iodo-1-methylpyrazol-4-yl)methanol;1-[(3-iodo-1-methylpyrazol-4-yl)methyl]imidazole-4-carbonitrile is sourced from PubChem (CID 165018107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).