1-[3-chloro-4-[5-[4-(methylamino)phenyl]-3-oxo-1H-pyrazol-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

C21H17Cl2N5O4S2 — CID 90887028

About 1-[3-chloro-4-[5-[4-(methylamino)phenyl]-3-oxo-1H-pyrazol-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

1-[3-chloro-4-[5-[4-(methylamino)phenyl]-3-oxo-1H-pyrazol-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 90887028) has the molecular formula C21H17Cl2N5O4S2 and a molecular weight of 538.44 g/mol. Its IUPAC name is 1-[3-chloro-4-[5-[4-(methylamino)phenyl]-3-oxo-1H-pyrazol-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[5-[4-(methylamino)phenyl]-3-oxo-1H-pyrazol-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
• PubChem CID: 90887028
• Molecular Formula: C21H17Cl2N5O4S2
• Molecular Weight: 538.44 g/mol
• Exact Mass: 537.01
• IUPAC Name: 1-[3-chloro-4-[5-[4-(methylamino)phenyl]-3-oxo-1H-pyrazol-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
• SMILES: CNc1ccc(-c2cc(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)[nH]2)cc1
• InChI: InChI=1S/C21H17Cl2N5O4S2/c1-24-13-4-2-12(3-5-13)16-11-19(29)28(26-16)17-7-6-14(10-15(17)22)25-21(30)27-34(31,32)20-9-8-18(23)33-20/h2-11,24,26H,1H3,(H2,25,27,30)
• InChIKey: QQMZNAHCDYYPAM-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 125.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.44
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[5-[4-(methylamino)phenyl]-3-oxo-1H-pyrazol-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[3-chloro-4-[5-[4-(methylamino)phenyl]-3-oxo-1H-pyrazol-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 90887028) is 1-[3-chloro-4-[5-[4-(methylamino)phenyl]-3-oxo-1H-pyrazol-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[3-chloro-4-[5-[4-(methylamino)phenyl]-3-oxo-1H-pyrazol-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[3-chloro-4-[5-[4-(methylamino)phenyl]-3-oxo-1H-pyrazol-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is CNc1ccc(-c2cc(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)[nH]2)cc1.

What is the InChIKey of 1-[3-chloro-4-[5-[4-(methylamino)phenyl]-3-oxo-1H-pyrazol-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The InChIKey is QQMZNAHCDYYPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O4S2/c1-24-13-4-2-12(3-5-13)16-11-19(29)28(26-16)17-7-6-14(10-15(17)22)25-21(30)27-34(31,32)20-9-8-18(23)33-20/h2-11,24,26H,1H3,(H2,25,27,30).

What are the key properties of 1-[3-chloro-4-[5-[4-(methylamino)phenyl]-3-oxo-1H-pyrazol-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

1-[3-chloro-4-[5-[4-(methylamino)phenyl]-3-oxo-1H-pyrazol-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 538.44 g/mol, XLogP of 4.75, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[5-[4-(methylamino)phenyl]-3-oxo-1H-pyrazol-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 90887028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).