[1-(1-ethoxyethyl)pyrazol-4-yl]-(3-nitrophenyl)methanol

C14H17N3O4 — CID 118355837

IUPAC[1-(1-ethoxyethyl)pyrazol-4-yl]-(3-nitrophenyl)methanol
SMILESCCOC(C)n1cc(C(O)c2cccc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C14H17N3O4/c1-3-21-10(2)16-9-12(8-15-16)14(18)11-5-4-6-13(7-11)17(19)20/h4-10,14,18H,3H2,1-2H3
InChIKeyCBVIUVQCVFSEFG-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.43
Rot. Bonds6

About [1-(1-ethoxyethyl)pyrazol-4-yl]-(3-nitrophenyl)methanol

[1-(1-ethoxyethyl)pyrazol-4-yl]-(3-nitrophenyl)methanol (PubChem CID 118355837) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is [1-(1-ethoxyethyl)pyrazol-4-yl]-(3-nitrophenyl)methanol.

Molecular Properties

Compound Name[1-(1-ethoxyethyl)pyrazol-4-yl]-(3-nitrophenyl)methanol
PubChem CID118355837
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name[1-(1-ethoxyethyl)pyrazol-4-yl]-(3-nitrophenyl)methanol
SMILESCCOC(C)n1cc(C(O)c2cccc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C14H17N3O4/c1-3-21-10(2)16-9-12(8-15-16)14(18)11-5-4-6-13(7-11)17(19)20/h4-10,14,18H,3H2,1-2H3
InChIKeyCBVIUVQCVFSEFG-UHFFFAOYSA-N
XLogP2.43
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.43
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

(R)-(4-ethoxyphenyl)-(3-nitrophenyl)methanol
CID 100803960
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
(R)-(3,4-dimethylphenyl)-(3-nitrophenyl)methanol
CID 100803950
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
9-[ethoxy-(3-nitrophenyl)methyl]carbazole
CID 3773298
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
(S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol
CID 2313843
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562

Frequently Asked Questions

What is the IUPAC name of [1-(1-ethoxyethyl)pyrazol-4-yl]-(3-nitrophenyl)methanol?
The IUPAC name of [1-(1-ethoxyethyl)pyrazol-4-yl]-(3-nitrophenyl)methanol (CID 118355837) is [1-(1-ethoxyethyl)pyrazol-4-yl]-(3-nitrophenyl)methanol.
What is the SMILES notation for [1-(1-ethoxyethyl)pyrazol-4-yl]-(3-nitrophenyl)methanol?
The canonical SMILES for [1-(1-ethoxyethyl)pyrazol-4-yl]-(3-nitrophenyl)methanol is CCOC(C)n1cc(C(O)c2cccc([N+](=O)[O-])c2)cn1.
What is the InChIKey of [1-(1-ethoxyethyl)pyrazol-4-yl]-(3-nitrophenyl)methanol?
The InChIKey is CBVIUVQCVFSEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-21-10(2)16-9-12(8-15-16)14(18)11-5-4-6-13(7-11)17(19)20/h4-10,14,18H,3H2,1-2H3.
What are the key properties of [1-(1-ethoxyethyl)pyrazol-4-yl]-(3-nitrophenyl)methanol?
[1-(1-ethoxyethyl)pyrazol-4-yl]-(3-nitrophenyl)methanol has a molecular weight of 291.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-ethoxyethyl)pyrazol-4-yl]-(3-nitrophenyl)methanol is sourced from PubChem (CID 118355837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).