3-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-sulfonamide

C14H23N5O2S — CID 46971954

IUPAC3-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)C)cc1S(=O)(=O)NCCCn1ccnc1C
InChIInChI=1S/C14H23N5O2S/c1-11(2)19-10-14(12(3)17-19)22(20,21)16-6-5-8-18-9-7-15-13(18)4/h7,9-11,16H,5-6,8H2,1-4H3
InChIKeyPSTKXAJGAPSANV-UHFFFAOYSA-N
MW325.44 g/mol
LogP1.65
Rot. Bonds7

About 3-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-sulfonamide

3-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-sulfonamide (PubChem CID 46971954) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-sulfonamide
PubChem CID46971954
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC Name3-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)C)cc1S(=O)(=O)NCCCn1ccnc1C
InChIInChI=1S/C14H23N5O2S/c1-11(2)19-10-14(12(3)17-19)22(20,21)16-6-5-8-18-9-7-15-13(18)4/h7,9-11,16H,5-6,8H2,1-4H3
InChIKeyPSTKXAJGAPSANV-UHFFFAOYSA-N
XLogP1.65
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 51.65
H-Bond Donors ≤ 51
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-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-sulfonamide?
The IUPAC name of 3-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-sulfonamide (CID 46971954) is 3-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-sulfonamide.
What is the SMILES notation for 3-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-sulfonamide?
The canonical SMILES for 3-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-sulfonamide is Cc1nn(C(C)C)cc1S(=O)(=O)NCCCn1ccnc1C.
What is the InChIKey of 3-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-sulfonamide?
The InChIKey is PSTKXAJGAPSANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2S/c1-11(2)19-10-14(12(3)17-19)22(20,21)16-6-5-8-18-9-7-15-13(18)4/h7,9-11,16H,5-6,8H2,1-4H3.
What are the key properties of 3-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-sulfonamide?
3-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-sulfonamide has a molecular weight of 325.44 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-sulfonamide is sourced from PubChem (CID 46971954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).