4-[1,2-bis(benzenesulfonyl)ethyl]-4H-pyrazole-3,5-diamine

C17H18N4O4S2 — CID 44517063

IUPAC4-[1,2-bis(benzenesulfonyl)ethyl]-4H-pyrazole-3,5-diamine
SMILESNC1=NN=C(N)C1C(CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18N4O4S2/c18-16-15(17(19)21-20-16)14(27(24,25)13-9-5-2-6-10-13)11-26(22,23)12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H2,18,20)(H2,19,21)
InChIKeyFVIGCAHLQFLQSS-UHFFFAOYSA-N
MW406.49 g/mol
LogP0.56
Rot. Bonds6

About 4-[1,2-bis(benzenesulfonyl)ethyl]-4H-pyrazole-3,5-diamine

4-[1,2-bis(benzenesulfonyl)ethyl]-4H-pyrazole-3,5-diamine (PubChem CID 44517063) has the molecular formula C17H18N4O4S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[1,2-bis(benzenesulfonyl)ethyl]-4H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-[1,2-bis(benzenesulfonyl)ethyl]-4H-pyrazole-3,5-diamine
PubChem CID44517063
Molecular FormulaC17H18N4O4S2
Molecular Weight406.49 g/mol
Exact Mass406.08
IUPAC Name4-[1,2-bis(benzenesulfonyl)ethyl]-4H-pyrazole-3,5-diamine
SMILESNC1=NN=C(N)C1C(CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18N4O4S2/c18-16-15(17(19)21-20-16)14(27(24,25)13-9-5-2-6-10-13)11-26(22,23)12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H2,18,20)(H2,19,21)
InChIKeyFVIGCAHLQFLQSS-UHFFFAOYSA-N
XLogP0.56
TPSA145.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1,2-bis(benzenesulfonyl)ethyl]-4H-pyrazole-3,5-diamine?
The IUPAC name of 4-[1,2-bis(benzenesulfonyl)ethyl]-4H-pyrazole-3,5-diamine (CID 44517063) is 4-[1,2-bis(benzenesulfonyl)ethyl]-4H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-[1,2-bis(benzenesulfonyl)ethyl]-4H-pyrazole-3,5-diamine?
The canonical SMILES for 4-[1,2-bis(benzenesulfonyl)ethyl]-4H-pyrazole-3,5-diamine is NC1=NN=C(N)C1C(CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1,2-bis(benzenesulfonyl)ethyl]-4H-pyrazole-3,5-diamine?
The InChIKey is FVIGCAHLQFLQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S2/c18-16-15(17(19)21-20-16)14(27(24,25)13-9-5-2-6-10-13)11-26(22,23)12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H2,18,20)(H2,19,21).
What are the key properties of 4-[1,2-bis(benzenesulfonyl)ethyl]-4H-pyrazole-3,5-diamine?
4-[1,2-bis(benzenesulfonyl)ethyl]-4H-pyrazole-3,5-diamine has a molecular weight of 406.49 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-bis(benzenesulfonyl)ethyl]-4H-pyrazole-3,5-diamine is sourced from PubChem (CID 44517063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).