(E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine

C20H18ClFN4O6S — CID 68750387

IUPAC(E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)c2cccnc2)n(-c2cc(F)ccc2Cl)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H14ClFN4O2S.C4H4O4/c1-19-9-12-8-16(25(23,24)13-3-2-6-20-10-13)22(21-12)15-7-11(18)4-5-14(15)17;5-3(6)1-2-4(7)8/h2-8,10,19H,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHQVJOBKZXZLEBH-WLHGVMLRSA-N
MW496.90 g/mol
LogP2.32
Rot. Bonds7

About (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine

(E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine (PubChem CID 68750387) has the molecular formula C20H18ClFN4O6S and a molecular weight of 496.90 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
PubChem CID68750387
Molecular FormulaC20H18ClFN4O6S
Molecular Weight496.90 g/mol
Exact Mass496.06
IUPAC Name(E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)c2cccnc2)n(-c2cc(F)ccc2Cl)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H14ClFN4O2S.C4H4O4/c1-19-9-12-8-16(25(23,24)13-3-2-6-20-10-13)22(21-12)15-7-11(18)4-5-14(15)17;5-3(6)1-2-4(7)8/h2-8,10,19H,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHQVJOBKZXZLEBH-WLHGVMLRSA-N
XLogP2.32
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.90
LogP ≤ 52.32
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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Related Compounds

but-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 68924916
1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 25234875
but-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 173107977
but-2-enedioic acid;1-[1-(2-fluoro-3-methylphenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine
CID 68798950
1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid
CID 68748460
2-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]ethylcarbamic acid
CID 68922594
[1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride
CID 68753024
but-2-enedioic acid;[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine
CID 173124240
(E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate
CID 172832661
1-[1-(2-chlorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine
CID 25234877
1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride
CID 68747712
(E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 68752214

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine (CID 68750387) is (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)c2cccnc2)n(-c2cc(F)ccc2Cl)n1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine?
The InChIKey is HQVJOBKZXZLEBH-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H14ClFN4O2S.C4H4O4/c1-19-9-12-8-16(25(23,24)13-3-2-6-20-10-13)22(21-12)15-7-11(18)4-5-14(15)17;5-3(6)1-2-4(7)8/h2-8,10,19H,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine?
(E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine has a molecular weight of 496.90 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 68750387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).