5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole

C21H32N6O2S — CID 55905030

IUPAC5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole
SMILESCCCCN(CCCC)S(=O)(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C21H32N6O2S/c1-3-5-15-26(16-6-4-2)30(28,29)24-14-10-13-20-19(17-22)21(23)27(25-20)18-11-8-7-9-12-18/h7-9,11-12,24H,3-6,10,13-16,23H2,1-2H3
InChIKeyYQQQWWJBDKNARZ-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.00
Rot. Bonds13

About 5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole

5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole (PubChem CID 55905030) has the molecular formula C21H32N6O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is 5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole.

Molecular Properties

Compound Name5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole
PubChem CID55905030
Molecular FormulaC21H32N6O2S
Molecular Weight432.59 g/mol
Exact Mass432.23
IUPAC Name5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole
SMILESCCCCN(CCCC)S(=O)(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C21H32N6O2S/c1-3-5-15-26(16-6-4-2)30(28,29)24-14-10-13-20-19(17-22)21(23)27(25-20)18-11-8-7-9-12-18/h7-9,11-12,24H,3-6,10,13-16,23H2,1-2H3
InChIKeyYQQQWWJBDKNARZ-UHFFFAOYSA-N
XLogP3.00
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.00
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 5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole?
The IUPAC name of 5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole (CID 55905030) is 5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole.
What is the SMILES notation for 5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole?
The canonical SMILES for 5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole is CCCCN(CCCC)S(=O)(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole?
The InChIKey is YQQQWWJBDKNARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2S/c1-3-5-15-26(16-6-4-2)30(28,29)24-14-10-13-20-19(17-22)21(23)27(25-20)18-11-8-7-9-12-18/h7-9,11-12,24H,3-6,10,13-16,23H2,1-2H3.
What are the key properties of 5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole?
5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole has a molecular weight of 432.59 g/mol, XLogP of 3.00, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole is sourced from PubChem (CID 55905030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).