but-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine

C20H19ClN4O6S — CID 68924916

IUPACbut-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)c2ccncc2)n(-c2ccccc2Cl)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H15ClN4O2S.C4H4O4/c1-18-11-12-10-16(24(22,23)13-6-8-19-9-7-13)21(20-12)15-5-3-2-4-14(15)17;5-3(6)1-2-4(7)8/h2-10,18H,11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyQXBVENTXLCNKIC-UHFFFAOYSA-N
MW478.91 g/mol
LogP2.18
Rot. Bonds7

About but-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine

but-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine (PubChem CID 68924916) has the molecular formula C20H19ClN4O6S and a molecular weight of 478.91 g/mol. Its IUPAC name is but-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
PubChem CID68924916
Molecular FormulaC20H19ClN4O6S
Molecular Weight478.91 g/mol
Exact Mass478.07
IUPAC Namebut-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)c2ccncc2)n(-c2ccccc2Cl)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H15ClN4O2S.C4H4O4/c1-18-11-12-10-16(24(22,23)13-6-8-19-9-7-13)21(20-12)15-5-3-2-4-14(15)17;5-3(6)1-2-4(7)8/h2-10,18H,11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyQXBVENTXLCNKIC-UHFFFAOYSA-N
XLogP2.18
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of but-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine (CID 68924916) is but-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for but-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for but-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)c2ccncc2)n(-c2ccccc2Cl)n1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine?
The InChIKey is QXBVENTXLCNKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S.C4H4O4/c1-18-11-12-10-16(24(22,23)13-6-8-19-9-7-13)21(20-12)15-5-3-2-4-14(15)17;5-3(6)1-2-4(7)8/h2-10,18H,11H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine?
but-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine has a molecular weight of 478.91 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 68924916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).