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

C25H18Cl2F2N8O — CID 167422273

IUPAC3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine
SMILES[O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1C(CC1CC1)n1cc(-c2c(F)cncc2Cl)cn1
InChIInChI=1S/C25H18Cl2F2N8O/c26-17-4-6-21(36-13-31-33-34-36)24(25(17)29)15-3-5-20(37(38)12-15)22(7-14-1-2-14)35-11-16(8-32-35)23-18(27)9-30-10-19(23)28/h3-6,8-14,22H,1-2,7H2
InChIKeyHHZXBCQTDGQCBH-UHFFFAOYSA-N
MW555.38 g/mol
LogP5.20
Rot. Bonds7

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

3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine (PubChem CID 167422273) has the molecular formula C25H18Cl2F2N8O and a molecular weight of 555.38 g/mol. Its IUPAC name is 3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine.

Molecular Properties

Compound Name3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine
PubChem CID167422273
Molecular FormulaC25H18Cl2F2N8O
Molecular Weight555.38 g/mol
Exact Mass554.09
IUPAC Name3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine
SMILES[O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1C(CC1CC1)n1cc(-c2c(F)cncc2Cl)cn1
InChIInChI=1S/C25H18Cl2F2N8O/c26-17-4-6-21(36-13-31-33-34-36)24(25(17)29)15-3-5-20(37(38)12-15)22(7-14-1-2-14)35-11-16(8-32-35)23-18(27)9-30-10-19(23)28/h3-6,8-14,22H,1-2,7H2
InChIKeyHHZXBCQTDGQCBH-UHFFFAOYSA-N
XLogP5.20
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.38
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine?
The IUPAC name of 3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine (CID 167422273) is 3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine.
What is the SMILES notation for 3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine?
The canonical SMILES for 3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine is [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1C(CC1CC1)n1cc(-c2c(F)cncc2Cl)cn1.
What is the InChIKey of 3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine?
The InChIKey is HHZXBCQTDGQCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F2N8O/c26-17-4-6-21(36-13-31-33-34-36)24(25(17)29)15-3-5-20(37(38)12-15)22(7-14-1-2-14)35-11-16(8-32-35)23-18(27)9-30-10-19(23)28/h3-6,8-14,22H,1-2,7H2.
What are the key properties of 3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine?
3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine has a molecular weight of 555.38 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine is sourced from PubChem (CID 167422273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).