(1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol

C11H10ClN3O3 — CID 97327173

IUPAC(1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
SMILESO=[N+]([O-])c1cnn(C[C@H](O)c2cccc(Cl)c2)c1
InChIInChI=1S/C11H10ClN3O3/c12-9-3-1-2-8(4-9)11(16)7-14-6-10(5-13-14)15(17)18/h1-6,11,16H,7H2/t11-/m0/s1
InChIKeyWBRURXDKVAMRHJ-NSHDSACASA-N
MW267.67 g/mol
LogP2.18
Rot. Bonds4

About (1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol

(1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol (PubChem CID 97327173) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol.

Molecular Properties

Compound Name(1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
PubChem CID97327173
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name(1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
SMILESO=[N+]([O-])c1cnn(C[C@H](O)c2cccc(Cl)c2)c1
InChIInChI=1S/C11H10ClN3O3/c12-9-3-1-2-8(4-9)11(16)7-14-6-10(5-13-14)15(17)18/h1-6,11,16H,7H2/t11-/m0/s1
InChIKeyWBRURXDKVAMRHJ-NSHDSACASA-N
XLogP2.18
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.18
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

1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111476648
1-(2,6-difluorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
CID 109411760
1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 111476946
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
3-(3-chlorophenyl)-3-hydroxypropanoate
CID 19770450
(1R)-1-(3-bromophenyl)-2-(4-chloropyrazol-1-yl)ethanol
CID 97327175
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one
CID 110884540
1-(3-bromo-2-phenylpropyl)-4-nitropyrazole
CID 65014693
1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine
CID 22195281
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one
CID 97067489
3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19728528
N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562450

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol?
The IUPAC name of (1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol (CID 97327173) is (1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol.
What is the SMILES notation for (1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol?
The canonical SMILES for (1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol is O=[N+]([O-])c1cnn(C[C@H](O)c2cccc(Cl)c2)c1.
What is the InChIKey of (1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol?
The InChIKey is WBRURXDKVAMRHJ-NSHDSACASA-N. The full InChI is InChI=1S/C11H10ClN3O3/c12-9-3-1-2-8(4-9)11(16)7-14-6-10(5-13-14)15(17)18/h1-6,11,16H,7H2/t11-/m0/s1.
What are the key properties of (1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol?
(1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol has a molecular weight of 267.67 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol is sourced from PubChem (CID 97327173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).