4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid

C27H22ClN7O3 — CID 167422767

IUPAC4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnn([C@H](CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1
InChIInChI=1S/C27H22ClN7O3/c28-22-8-10-24(34-16-29-31-32-34)23(12-22)20-7-9-25(35(38)15-20)26(11-17-1-2-17)33-14-21(13-30-33)18-3-5-19(6-4-18)27(36)37/h3-10,12-17,26H,1-2,11H2,(H,36,37)/t26-/m1/s1
InChIKeyBLDIBFYJIMAOLX-AREMUKBSSA-N
MW527.97 g/mol
LogP4.57
Rot. Bonds8

About 4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid

4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid (PubChem CID 167422767) has the molecular formula C27H22ClN7O3 and a molecular weight of 527.97 g/mol. Its IUPAC name is 4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid
PubChem CID167422767
Molecular FormulaC27H22ClN7O3
Molecular Weight527.97 g/mol
Exact Mass527.15
IUPAC Name4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnn([C@H](CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1
InChIInChI=1S/C27H22ClN7O3/c28-22-8-10-24(34-16-29-31-32-34)23(12-22)20-7-9-25(35(38)15-20)26(11-17-1-2-17)33-14-21(13-30-33)18-3-5-19(6-4-18)27(36)37/h3-10,12-17,26H,1-2,11H2,(H,36,37)/t26-/m1/s1
InChIKeyBLDIBFYJIMAOLX-AREMUKBSSA-N
XLogP4.57
TPSA125.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.97
LogP ≤ 54.57
H-Bond Donors ≤ 51
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 4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid (CID 167422767) is 4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cnn([C@H](CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1.
What is the InChIKey of 4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid?
The InChIKey is BLDIBFYJIMAOLX-AREMUKBSSA-N. The full InChI is InChI=1S/C27H22ClN7O3/c28-22-8-10-24(34-16-29-31-32-34)23(12-22)20-7-9-25(35(38)15-20)26(11-17-1-2-17)33-14-21(13-30-33)18-3-5-19(6-4-18)27(36)37/h3-10,12-17,26H,1-2,11H2,(H,36,37)/t26-/m1/s1.
What are the key properties of 4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid?
4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid has a molecular weight of 527.97 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 167422767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).