(1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol

C12H12ClN3O3 — CID 78993862

IUPAC(1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol
SMILESCc1nn(-c2ccc([C@@H](C)O)cc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H12ClN3O3/c1-7-10(13)6-15(14-7)11-4-3-9(8(2)17)5-12(11)16(18)19/h3-6,8,17H,1-2H3/t8-/m1/s1
InChIKeyYZOPVHDFZVSNRE-MRVPVSSYSA-N
MW281.70 g/mol
LogP2.80
Rot. Bonds3

About (1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol

(1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol (PubChem CID 78993862) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is (1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol
PubChem CID78993862
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name(1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol
SMILESCc1nn(-c2ccc([C@@H](C)O)cc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H12ClN3O3/c1-7-10(13)6-15(14-7)11-4-3-9(8(2)17)5-12(11)16(18)19/h3-6,8,17H,1-2H3/t8-/m1/s1
InChIKeyYZOPVHDFZVSNRE-MRVPVSSYSA-N
XLogP2.80
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol
CID 63372268
(1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol
CID 78941404
(1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol
CID 55185224
(1R)-1-[4-(3-cyclopropylpyrazol-1-yl)-3-nitrophenyl]ethanol
CID 63372046
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol
CID 81444368
1-[4-(4,4-dimethylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 62930557
(1R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 63371043
(1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 78939765
(1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol
CID 104921387
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol (CID 78993862) is (1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol is Cc1nn(-c2ccc([C@@H](C)O)cc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of (1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol?
The InChIKey is YZOPVHDFZVSNRE-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-7-10(13)6-15(14-7)11-4-3-9(8(2)17)5-12(11)16(18)19/h3-6,8,17H,1-2H3/t8-/m1/s1.
What are the key properties of (1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol?
(1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol has a molecular weight of 281.70 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol is sourced from PubChem (CID 78993862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).