4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol

C14H14ClN3O4 — CID 124560472

IUPAC4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol
SMILESO=[N+]([O-])c1nn([C@@H]2CCCCO2)cc1-c1cc(Cl)ccc1O
InChIInChI=1S/C14H14ClN3O4/c15-9-4-5-12(19)10(7-9)11-8-17(16-14(11)18(20)21)13-3-1-2-6-22-13/h4-5,7-8,13,19H,1-3,6H2/t13-/m0/s1
InChIKeyQLFJEGZCUOMBAR-ZDUSSCGKSA-N
MW323.74 g/mol
LogP3.52
Rot. Bonds3

About 4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol

4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol (PubChem CID 124560472) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is 4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol
PubChem CID124560472
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC Name4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol
SMILESO=[N+]([O-])c1nn([C@@H]2CCCCO2)cc1-c1cc(Cl)ccc1O
InChIInChI=1S/C14H14ClN3O4/c15-9-4-5-12(19)10(7-9)11-8-17(16-14(11)18(20)21)13-3-1-2-6-22-13/h4-5,7-8,13,19H,1-3,6H2/t13-/m0/s1
InChIKeyQLFJEGZCUOMBAR-ZDUSSCGKSA-N
XLogP3.52
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[6-fluoro-5-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 175426163
3-ethyl-4-nitro-1-(oxan-2-yl)pyrazole
CID 126505510
[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
CID 154618936
3-chloro-1-(oxan-2-yl)pyrazole
CID 155895541
4-(2,4-dichlorophenyl)-1-(oxan-2-yl)pyrazole
CID 122561537
1-[5-nitro-2-(oxan-2-yl)indazol-6-yl]ethane-1,1-diol
CID 176862157
(2,4,6-trichlorophenyl) 7-fluoro-2-(oxan-2-yl)indazole-4-carboxylate
CID 170974151
6-(5-chloro-2-fluorophenyl)-2-nitropyridin-3-ol
CID 162441518
4-nitro-1-(oxan-2-yl)imidazole
CID 170352371
4-chloro-1-[(2S)-oxan-2-yl]pyrazole
CID 124506510
5-chloro-4-nitro-1-(oxan-2-yl)pyrazole
CID 90010622
N-[4-(3-methylphenyl)-1-(oxan-2-yl)pyrazol-3-yl]acetamide
CID 68667821

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol?
The IUPAC name of 4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol (CID 124560472) is 4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol.
What is the SMILES notation for 4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol?
The canonical SMILES for 4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol is O=[N+]([O-])c1nn([C@@H]2CCCCO2)cc1-c1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol?
The InChIKey is QLFJEGZCUOMBAR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H14ClN3O4/c15-9-4-5-12(19)10(7-9)11-8-17(16-14(11)18(20)21)13-3-1-2-6-22-13/h4-5,7-8,13,19H,1-3,6H2/t13-/m0/s1.
What are the key properties of 4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol?
4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol has a molecular weight of 323.74 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-nitro-1-[(2S)-oxan-2-yl]pyrazol-4-yl]phenol is sourced from PubChem (CID 124560472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).