5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole

C24H20ClFN8OS — CID 167422740

IUPAC5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1-c1cnn(C(CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C24H20ClFN8OS/c1-14-24(36-13-27-14)17-9-29-32(10-17)21(8-15-2-3-15)19-6-4-16(11-34(19)35)22-20(33-12-28-30-31-33)7-5-18(25)23(22)26/h4-7,9-13,15,21H,2-3,8H2,1H3
InChIKeyLVFYRSDTZFJORD-UHFFFAOYSA-N
MW523.00 g/mol
LogP4.77
Rot. Bonds7

About 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole

5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole (PubChem CID 167422740) has the molecular formula C24H20ClFN8OS and a molecular weight of 523.00 g/mol. Its IUPAC name is 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole
PubChem CID167422740
Molecular FormulaC24H20ClFN8OS
Molecular Weight523.00 g/mol
Exact Mass522.12
IUPAC Name5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1-c1cnn(C(CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C24H20ClFN8OS/c1-14-24(36-13-27-14)17-9-29-32(10-17)21(8-15-2-3-15)19-6-4-16(11-34(19)35)22-20(33-12-28-30-31-33)7-5-18(25)23(22)26/h4-7,9-13,15,21H,2-3,8H2,1H3
InChIKeyLVFYRSDTZFJORD-UHFFFAOYSA-N
XLogP4.77
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.00
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole (CID 167422740) is 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole is Cc1ncsc1-c1cnn(C(CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1.
What is the InChIKey of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole?
The InChIKey is LVFYRSDTZFJORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN8OS/c1-14-24(36-13-27-14)17-9-29-32(10-17)21(8-15-2-3-15)19-6-4-16(11-34(19)35)22-20(33-12-28-30-31-33)7-5-18(25)23(22)26/h4-7,9-13,15,21H,2-3,8H2,1H3.
What are the key properties of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole?
5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole has a molecular weight of 523.00 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 167422740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).