1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[3-[3-(methylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]-3-pyridinyl]urea

C20H17ClN6O4S2 — CID 20799917

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[3-[3-(methylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]-3-pyridinyl]urea
SMILESCNc1cccc(C2=NN(c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)C(=O)C2)c1
InChIInChI=1S/C20H17ClN6O4S2/c1-22-13-4-2-3-12(9-13)15-10-18(28)27(25-15)17-7-5-14(11-23-17)24-20(29)26-33(30,31)19-8-6-16(21)32-19/h2-9,11,22H,10H2,1H3,(H2,24,26,29)
InChIKeyATXOMZDOSFFETD-UHFFFAOYSA-N
MW504.98 g/mol
LogP3.49
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[3-[3-(methylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[3-[3-(methylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]-3-pyridinyl]urea (PubChem CID 20799917) has the molecular formula C20H17ClN6O4S2 and a molecular weight of 504.98 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[3-[3-(methylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[3-[3-(methylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]-3-pyridinyl]urea
PubChem CID20799917
Molecular FormulaC20H17ClN6O4S2
Molecular Weight504.98 g/mol
Exact Mass504.04
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[3-[3-(methylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]-3-pyridinyl]urea
SMILESCNc1cccc(C2=NN(c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)C(=O)C2)c1
InChIInChI=1S/C20H17ClN6O4S2/c1-22-13-4-2-3-12(9-13)15-10-18(28)27(25-15)17-7-5-14(11-23-17)24-20(29)26-33(30,31)19-8-6-16(21)32-19/h2-9,11,22H,10H2,1H3,(H2,24,26,29)
InChIKeyATXOMZDOSFFETD-UHFFFAOYSA-N
XLogP3.49
TPSA132.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[3-[3-(methylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[3-[3-(methylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]-3-pyridinyl]urea (CID 20799917) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[3-[3-(methylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[3-[3-(methylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[3-[3-(methylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]-3-pyridinyl]urea is CNc1cccc(C2=NN(c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)C(=O)C2)c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[3-[3-(methylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]-3-pyridinyl]urea?
The InChIKey is ATXOMZDOSFFETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O4S2/c1-22-13-4-2-3-12(9-13)15-10-18(28)27(25-15)17-7-5-14(11-23-17)24-20(29)26-33(30,31)19-8-6-16(21)32-19/h2-9,11,22H,10H2,1H3,(H2,24,26,29).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[3-[3-(methylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]-3-pyridinyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[3-[3-(methylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]-3-pyridinyl]urea has a molecular weight of 504.98 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[3-[3-(methylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 20799917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).