2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine

C12H13N5O2S — CID 61494710

IUPAC2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)(=O)CCn3cccn3)[nH]c2c1
InChIInChI=1S/C12H13N5O2S/c13-9-2-3-10-11(8-9)16-12(15-10)20(18,19)7-6-17-5-1-4-14-17/h1-5,8H,6-7,13H2,(H,15,16)
InChIKeyPGSNREGJJMHBOR-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.82
Rot. Bonds4

About 2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine

2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine (PubChem CID 61494710) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine
PubChem CID61494710
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)(=O)CCn3cccn3)[nH]c2c1
InChIInChI=1S/C12H13N5O2S/c13-9-2-3-10-11(8-9)16-12(15-10)20(18,19)7-6-17-5-1-4-14-17/h1-5,8H,6-7,13H2,(H,15,16)
InChIKeyPGSNREGJJMHBOR-UHFFFAOYSA-N
XLogP0.82
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine
CID 61493024
2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine
CID 61368777
2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61494708
2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine
CID 61481241
2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine
CID 62105341
2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine
CID 61368397
2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
CID 61367818
2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
CID 65477729
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone
CID 61368965
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-N-carbamoylacetamide
CID 61368394
2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81190821
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-N-methyl-N-propan-2-ylacetamide
CID 61369726

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine (CID 61494710) is 2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine is Nc1ccc2nc(S(=O)(=O)CCn3cccn3)[nH]c2c1.
What is the InChIKey of 2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine?
The InChIKey is PGSNREGJJMHBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c13-9-2-3-10-11(8-9)16-12(15-10)20(18,19)7-6-17-5-1-4-14-17/h1-5,8H,6-7,13H2,(H,15,16).
What are the key properties of 2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine?
2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine has a molecular weight of 291.34 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 61494710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).