5-[[4-(3-iodophenyl)pyrazol-1-yl]methyl]-2-methyltetrazole

C12H11IN6 — CID 107058840

IUPAC5-[[4-(3-iodophenyl)pyrazol-1-yl]methyl]-2-methyltetrazole
SMILESCn1nnc(Cn2cc(-c3cccc(I)c3)cn2)n1
InChIInChI=1S/C12H11IN6/c1-18-16-12(15-17-18)8-19-7-10(6-14-19)9-3-2-4-11(13)5-9/h2-7H,8H2,1H3
InChIKeyOYUKOPYYVYVMJZ-UHFFFAOYSA-N
MW366.17 g/mol
LogP1.73
Rot. Bonds3

About 5-[[4-(3-iodophenyl)pyrazol-1-yl]methyl]-2-methyltetrazole

5-[[4-(3-iodophenyl)pyrazol-1-yl]methyl]-2-methyltetrazole (PubChem CID 107058840) has the molecular formula C12H11IN6 and a molecular weight of 366.17 g/mol. Its IUPAC name is 5-[[4-(3-iodophenyl)pyrazol-1-yl]methyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[[4-(3-iodophenyl)pyrazol-1-yl]methyl]-2-methyltetrazole
PubChem CID107058840
Molecular FormulaC12H11IN6
Molecular Weight366.17 g/mol
Exact Mass366.01
IUPAC Name5-[[4-(3-iodophenyl)pyrazol-1-yl]methyl]-2-methyltetrazole
SMILESCn1nnc(Cn2cc(-c3cccc(I)c3)cn2)n1
InChIInChI=1S/C12H11IN6/c1-18-16-12(15-17-18)8-19-7-10(6-14-19)9-3-2-4-11(13)5-9/h2-7H,8H2,1H3
InChIKeyOYUKOPYYVYVMJZ-UHFFFAOYSA-N
XLogP1.73
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US10155727, Example 33
CID 118864418
Pyrazole, 3-amino-1-methyl-4-phenyl-, hydrochloride
CID 3022085
5-(4-Fluoro-3-methylphenyl)-2-(2-pyrazol-1-ylethyl)tetrazole
CID 47461090
1-methyl-4-phenyl-1H-pyrazol-3-amine
CID 3022086
4-(3-Fluoro-2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]pyrazole
CID 173840048
US10155727, Example 85
CID 97250760
US10155727, Example 87
CID 118864228
US10155727, Example 86
CID 118864230
5-Phenyl-1-(pyrazol-1-ylmethyl)tetrazole
CID 10955256
4-Iodo-1-[[4-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]pyrazole
CID 71494213
5-(4-Fluoro-3-methylphenyl)-2-(5-pyrazol-1-ylpentyl)tetrazole
CID 60316114
1-(2-Fluoroethyl)-4-(3-iodophenyl)pyrazole
CID 80696637

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-iodophenyl)pyrazol-1-yl]methyl]-2-methyltetrazole?
The IUPAC name of 5-[[4-(3-iodophenyl)pyrazol-1-yl]methyl]-2-methyltetrazole (CID 107058840) is 5-[[4-(3-iodophenyl)pyrazol-1-yl]methyl]-2-methyltetrazole.
What is the SMILES notation for 5-[[4-(3-iodophenyl)pyrazol-1-yl]methyl]-2-methyltetrazole?
The canonical SMILES for 5-[[4-(3-iodophenyl)pyrazol-1-yl]methyl]-2-methyltetrazole is Cn1nnc(Cn2cc(-c3cccc(I)c3)cn2)n1.
What is the InChIKey of 5-[[4-(3-iodophenyl)pyrazol-1-yl]methyl]-2-methyltetrazole?
The InChIKey is OYUKOPYYVYVMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN6/c1-18-16-12(15-17-18)8-19-7-10(6-14-19)9-3-2-4-11(13)5-9/h2-7H,8H2,1H3.
What are the key properties of 5-[[4-(3-iodophenyl)pyrazol-1-yl]methyl]-2-methyltetrazole?
5-[[4-(3-iodophenyl)pyrazol-1-yl]methyl]-2-methyltetrazole has a molecular weight of 366.17 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-iodophenyl)pyrazol-1-yl]methyl]-2-methyltetrazole is sourced from PubChem (CID 107058840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).