(1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol

C13H14ClN3O3 — CID 63372268

IUPAC(1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol
SMILESCc1nn(-c2ccc([C@@H](C)O)cc2[N+](=O)[O-])c(C)c1Cl
InChIInChI=1S/C13H14ClN3O3/c1-7-13(14)8(2)16(15-7)11-5-4-10(9(3)18)6-12(11)17(19)20/h4-6,9,18H,1-3H3/t9-/m1/s1
InChIKeyDWIPWBUNRGVNJJ-SECBINFHSA-N
MW295.73 g/mol
LogP3.10
Rot. Bonds3

About (1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol

(1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol (PubChem CID 63372268) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is (1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol
PubChem CID63372268
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name(1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol
SMILESCc1nn(-c2ccc([C@@H](C)O)cc2[N+](=O)[O-])c(C)c1Cl
InChIInChI=1S/C13H14ClN3O3/c1-7-13(14)8(2)16(15-7)11-5-4-10(9(3)18)6-12(11)17(19)20/h4-6,9,18H,1-3H3/t9-/m1/s1
InChIKeyDWIPWBUNRGVNJJ-SECBINFHSA-N
XLogP3.10
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.10
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-[4-(4-Chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanol
CID 55038793
[3-Nitro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol
CID 61631446
1-[3-Nitro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
CID 61631590
[4-(4-Chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanol
CID 62129516
(1R)-1-[3-nitro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
CID 63372079
(1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanol
CID 63372282
1-[3-Nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
CID 64176914
(1R)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
CID 64177606
(1S)-1-[3-nitro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
CID 78938573
(1S)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanol
CID 78941342
(1S)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
CID 78962010
[4-(4-Chloro-3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methanol
CID 81647930

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol (CID 63372268) is (1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol is Cc1nn(-c2ccc([C@@H](C)O)cc2[N+](=O)[O-])c(C)c1Cl.
What is the InChIKey of (1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol?
The InChIKey is DWIPWBUNRGVNJJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-7-13(14)8(2)16(15-7)11-5-4-10(9(3)18)6-12(11)17(19)20/h4-6,9,18H,1-3H3/t9-/m1/s1.
What are the key properties of (1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol?
(1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol has a molecular weight of 295.73 g/mol, XLogP of 3.10, 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-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol is sourced from PubChem (CID 63372268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).