3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]propan-1-amine

C21H30N6O2S — CID 156771189

IUPAC3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]propan-1-amine
SMILESCc1ccc2nc(CNCCCn3nc(C)c(S(=O)(=O)N4CCCC4)c3C)[nH]c2c1
InChIInChI=1S/C21H30N6O2S/c1-15-7-8-18-19(13-15)24-20(23-18)14-22-9-6-12-27-17(3)21(16(2)25-27)30(28,29)26-10-4-5-11-26/h7-8,13,22H,4-6,9-12,14H2,1-3H3,(H,23,24)
InChIKeyYWQMSFCEEKVJIG-UHFFFAOYSA-N
MW430.58 g/mol
LogP2.65
Rot. Bonds8

About 3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]propan-1-amine

3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]propan-1-amine (PubChem CID 156771189) has the molecular formula C21H30N6O2S and a molecular weight of 430.58 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]propan-1-amine
PubChem CID156771189
Molecular FormulaC21H30N6O2S
Molecular Weight430.58 g/mol
Exact Mass430.22
IUPAC Name3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]propan-1-amine
SMILESCc1ccc2nc(CNCCCn3nc(C)c(S(=O)(=O)N4CCCC4)c3C)[nH]c2c1
InChIInChI=1S/C21H30N6O2S/c1-15-7-8-18-19(13-15)24-20(23-18)14-22-9-6-12-27-17(3)21(16(2)25-27)30(28,29)26-10-4-5-11-26/h7-8,13,22H,4-6,9-12,14H2,1-3H3,(H,23,24)
InChIKeyYWQMSFCEEKVJIG-UHFFFAOYSA-N
XLogP2.65
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]propan-1-amine (CID 156771189) is 3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]propan-1-amine is Cc1ccc2nc(CNCCCn3nc(C)c(S(=O)(=O)N4CCCC4)c3C)[nH]c2c1.
What is the InChIKey of 3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]propan-1-amine?
The InChIKey is YWQMSFCEEKVJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S/c1-15-7-8-18-19(13-15)24-20(23-18)14-22-9-6-12-27-17(3)21(16(2)25-27)30(28,29)26-10-4-5-11-26/h7-8,13,22H,4-6,9-12,14H2,1-3H3,(H,23,24).
What are the key properties of 3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]propan-1-amine?
3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]propan-1-amine has a molecular weight of 430.58 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 156771189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).