4-chloro-5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-1,3-thiazol-2-amine

C23H19Cl2FN9S+ — CID 167422318

About 4-chloro-5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-1,3-thiazol-2-amine

4-chloro-5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-1,3-thiazol-2-amine (PubChem CID 167422318) has the molecular formula C23H19Cl2FN9S+ and a molecular weight of 543.44 g/mol. Its IUPAC name is 4-chloro-5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-chloro-5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-1,3-thiazol-2-amine
• PubChem CID: 167422318
• Molecular Formula: C23H19Cl2FN9S+
• Molecular Weight: 543.44 g/mol
• Exact Mass: 542.08
• IUPAC Name: 4-chloro-5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-1,3-thiazol-2-amine
• SMILES: Nc1nc(Cl)c(-c2cnn(C(CC3CC3)c3ccc(-c4c(-[n+]5cnn[nH]5)ccc(Cl)c4F)cn3)c2)s1
• InChI: InChI=1S/C23H18Cl2FN9S/c24-15-4-6-17(35-11-29-32-33-35)19(20(15)26)13-3-5-16(28-8-13)18(7-12-1-2-12)34-10-14(9-30-34)21-22(25)31-23(27)36-21/h3-6,8-12,18H,1-2,7H2,(H2,27,31)/p+1
• InChIKey: DIXDAEMIHAENBN-UHFFFAOYSA-O
• XLogP: 4.88
• TPSA: 115.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-1,3-thiazol-2-amine?

The IUPAC name of 4-chloro-5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-1,3-thiazol-2-amine (CID 167422318) is 4-chloro-5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-chloro-5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-1,3-thiazol-2-amine?

The canonical SMILES for 4-chloro-5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-1,3-thiazol-2-amine is Nc1nc(Cl)c(-c2cnn(C(CC3CC3)c3ccc(-c4c(-[n+]5cnn[nH]5)ccc(Cl)c4F)cn3)c2)s1.

What is the InChIKey of 4-chloro-5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-1,3-thiazol-2-amine?

The InChIKey is DIXDAEMIHAENBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18Cl2FN9S/c24-15-4-6-17(35-11-29-32-33-35)19(20(15)26)13-3-5-16(28-8-13)18(7-12-1-2-12)34-10-14(9-30-34)21-22(25)31-23(27)36-21/h3-6,8-12,18H,1-2,7H2,(H2,27,31)/p+1.

What are the key properties of 4-chloro-5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-1,3-thiazol-2-amine?

4-chloro-5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-1,3-thiazol-2-amine has a molecular weight of 543.44 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 167422318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).