1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole

C18H18IN2- — CID 53491199

IUPAC1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole
SMILESCc1nn(Cc2ccccc2)c(C)c1[I-]c1ccccc1
InChIInChI=1S/C18H18IN2/c1-14-18(19-17-11-7-4-8-12-17)15(2)21(20-14)13-16-9-5-3-6-10-16/h3-12H,13H2,1-2H3/q-1
InChIKeyOUBYKDXVHVVISM-UHFFFAOYSA-N
MW389.26 g/mol
LogP0.68
Rot. Bonds4

About 1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole

1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole (PubChem CID 53491199) has the molecular formula C18H18IN2- and a molecular weight of 389.26 g/mol. Its IUPAC name is 1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole.

Molecular Properties

Compound Name1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole
PubChem CID53491199
Molecular FormulaC18H18IN2-
Molecular Weight389.26 g/mol
Exact Mass389.05
IUPAC Name1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole
SMILESCc1nn(Cc2ccccc2)c(C)c1[I-]c1ccccc1
InChIInChI=1S/C18H18IN2/c1-14-18(19-17-11-7-4-8-12-17)15(2)21(20-14)13-16-9-5-3-6-10-16/h3-12H,13H2,1-2H3/q-1
InChIKeyOUBYKDXVHVVISM-UHFFFAOYSA-N
XLogP0.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 39424
AS-19
CID 23642275
Difenzoquat
CID 39425
3,5-Dimethyl-1-(phenylmethyl)-1H-pyrazol-4-amine
CID 206697
1-(2-Hydroxyethyl)-3,5-diphenyl-1H-pyrazole
CID 128748
1,5-Diphenyl-3-methyl-1H-pyrazole
CID 5191592
Fezolamine
CID 54567
Sant-1
CID 6878030
E-55888
CID 24825775
1-Benzyl-4-(3-methyl-4-phenyl-pyrazol-1-yl)-piperidine
CID 21219157
1-Methyl-3-phenyl-1H-pyrazole
CID 137946
4-Ethyl-3-methyl-1,5-diphenyl-1H-pyrazole
CID 5327637

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole?
The IUPAC name of 1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole (CID 53491199) is 1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole.
What is the SMILES notation for 1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole?
The canonical SMILES for 1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole is Cc1nn(Cc2ccccc2)c(C)c1[I-]c1ccccc1.
What is the InChIKey of 1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole?
The InChIKey is OUBYKDXVHVVISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN2/c1-14-18(19-17-11-7-4-8-12-17)15(2)21(20-14)13-16-9-5-3-6-10-16/h3-12H,13H2,1-2H3/q-1.
What are the key properties of 1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole?
1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole has a molecular weight of 389.26 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole is sourced from PubChem (CID 53491199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).