4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine

C20H33N5O5S — CID 86736833

IUPAC4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine
SMILESCCCCNC(=O)Nc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1.CCN(CC)CC
InChIInChI=1S/C14H18N4O5S.C6H15N/c1-2-3-8-15-14(20)16-12-9-13(19)18(17-12)10-4-6-11(7-5-10)24(21,22)23;1-4-7(5-2)6-3/h4-7,9,17H,2-3,8H2,1H3,(H2,15,16,20)(H,21,22,23);4-6H2,1-3H3
InChIKeyMGXZYRRBKVINMY-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.68
Rot. Bonds9

About 4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine

4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine (PubChem CID 86736833) has the molecular formula C20H33N5O5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine
PubChem CID86736833
Molecular FormulaC20H33N5O5S
Molecular Weight455.58 g/mol
Exact Mass455.22
IUPAC Name4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine
SMILESCCCCNC(=O)Nc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1.CCN(CC)CC
InChIInChI=1S/C14H18N4O5S.C6H15N/c1-2-3-8-15-14(20)16-12-9-13(19)18(17-12)10-4-6-11(7-5-10)24(21,22)23;1-4-7(5-2)6-3/h4-7,9,17H,2-3,8H2,1H3,(H2,15,16,20)(H,21,22,23);4-6H2,1-3H3
InChIKeyMGXZYRRBKVINMY-UHFFFAOYSA-N
XLogP2.68
TPSA136.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine?
The IUPAC name of 4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine (CID 86736833) is 4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine.
What is the SMILES notation for 4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine?
The canonical SMILES for 4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine is CCCCNC(=O)Nc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1.CCN(CC)CC.
What is the InChIKey of 4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine?
The InChIKey is MGXZYRRBKVINMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5S.C6H15N/c1-2-3-8-15-14(20)16-12-9-13(19)18(17-12)10-4-6-11(7-5-10)24(21,22)23;1-4-7(5-2)6-3/h4-7,9,17H,2-3,8H2,1H3,(H2,15,16,20)(H,21,22,23);4-6H2,1-3H3.
What are the key properties of 4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine?
4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine has a molecular weight of 455.58 g/mol, XLogP of 2.68, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine is sourced from PubChem (CID 86736833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).