1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine

C14H16IN5 — CID 115990863

IUPAC1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine
SMILESCCc1nn(C)cc1Cn1c(N)nc2cc(I)ccc21
InChIInChI=1S/C14H16IN5/c1-3-11-9(7-19(2)18-11)8-20-13-5-4-10(15)6-12(13)17-14(20)16/h4-7H,3,8H2,1-2H3,(H2,16,17)
InChIKeyNVFMRHVXBTZSIF-UHFFFAOYSA-N
MW381.22 g/mol
LogP2.57
Rot. Bonds3

About 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine

1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine (PubChem CID 115990863) has the molecular formula C14H16IN5 and a molecular weight of 381.22 g/mol. Its IUPAC name is 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine.

Molecular Properties

Compound Name1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine
PubChem CID115990863
Molecular FormulaC14H16IN5
Molecular Weight381.22 g/mol
Exact Mass381.05
IUPAC Name1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine
SMILESCCc1nn(C)cc1Cn1c(N)nc2cc(I)ccc21
InChIInChI=1S/C14H16IN5/c1-3-11-9(7-19(2)18-11)8-20-13-5-4-10(15)6-12(13)17-14(20)16/h4-7H,3,8H2,1-2H3,(H2,16,17)
InChIKeyNVFMRHVXBTZSIF-UHFFFAOYSA-N
XLogP2.57
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine?
The IUPAC name of 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine (CID 115990863) is 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine.
What is the SMILES notation for 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine?
The canonical SMILES for 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine is CCc1nn(C)cc1Cn1c(N)nc2cc(I)ccc21.
What is the InChIKey of 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine?
The InChIKey is NVFMRHVXBTZSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN5/c1-3-11-9(7-19(2)18-11)8-20-13-5-4-10(15)6-12(13)17-14(20)16/h4-7H,3,8H2,1-2H3,(H2,16,17).
What are the key properties of 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine?
1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine has a molecular weight of 381.22 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-iodobenzimidazol-2-amine is sourced from PubChem (CID 115990863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).