4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid

C25H25ClN8O4S — CID 68736645

About 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid

4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid (PubChem CID 68736645) has the molecular formula C25H25ClN8O4S and a molecular weight of 569.05 g/mol. Its IUPAC name is 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid
• PubChem CID: 68736645
• Molecular Formula: C25H25ClN8O4S
• Molecular Weight: 569.05 g/mol
• Exact Mass: 568.14
• IUPAC Name: 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid
• SMILES: Cn1nc(CC(CNc2ccc(C(=O)O)cc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1S(C)=O
• InChI: InChI=1S/C25H25ClN8O4S/c1-33-24(39(2)38)13-20(30-33)12-21(14-27-19-7-3-16(4-8-19)25(36)37)29-23(35)10-5-17-11-18(26)6-9-22(17)34-15-28-31-32-34/h3-11,13,15,21,27H,12,14H2,1-2H3,(H,29,35)(H,36,37)/b10-5+
• InChIKey: IVSXZWLFBUCRMF-BJMVGYQFSA-N
• XLogP: 2.34
• TPSA: 156.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.05
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid (CID 68736645) is 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid is Cn1nc(CC(CNc2ccc(C(=O)O)cc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1S(C)=O.

What is the InChIKey of 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid?

The InChIKey is IVSXZWLFBUCRMF-BJMVGYQFSA-N. The full InChI is InChI=1S/C25H25ClN8O4S/c1-33-24(39(2)38)13-20(30-33)12-21(14-27-19-7-3-16(4-8-19)25(36)37)29-23(35)10-5-17-11-18(26)6-9-22(17)34-15-28-31-32-34/h3-11,13,15,21,27H,12,14H2,1-2H3,(H,29,35)(H,36,37)/b10-5+.

What are the key properties of 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid?

4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid has a molecular weight of 569.05 g/mol, XLogP of 2.34, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid is sourced from PubChem (CID 68736645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).