1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol

C14H17N3O3 — CID 62732008

IUPAC1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol
SMILESCCC(O)c1cnn(CCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H17N3O3/c1-2-14(18)12-9-15-16(10-12)8-7-11-3-5-13(6-4-11)17(19)20/h3-6,9-10,14,18H,2,7-8H2,1H3
InChIKeyATFUYGIOOQWXCJ-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.48
Rot. Bonds6

About 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol

1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol (PubChem CID 62732008) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol
PubChem CID62732008
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol
SMILESCCC(O)c1cnn(CCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H17N3O3/c1-2-14(18)12-9-15-16(10-12)8-7-11-3-5-13(6-4-11)17(19)20/h3-6,9-10,14,18H,2,7-8H2,1H3
InChIKeyATFUYGIOOQWXCJ-UHFFFAOYSA-N
XLogP2.48
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.48
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-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine
CID 55111052
4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole
CID 116805115
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea
CID 95783435
(1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol
CID 78933303
3-(4-methylphenyl)-1-(1-propylpyrazol-4-yl)propan-1-ol
CID 105080738
2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol
CID 79109705
1-[1-(2-phenylethyl)pyrazol-4-yl]ethanol
CID 62731819
1-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]propan-1-ol
CID 106730648
3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 56604323
4-methyl-6-(4-nitrophenyl)hexan-3-ol
CID 63561837
2-(4-ethylphenyl)-1-(1-propylpyrazol-4-yl)ethanol
CID 103572594

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol?
The IUPAC name of 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol (CID 62732008) is 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol.
What is the SMILES notation for 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol?
The canonical SMILES for 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol is CCC(O)c1cnn(CCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol?
The InChIKey is ATFUYGIOOQWXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-14(18)12-9-15-16(10-12)8-7-11-3-5-13(6-4-11)17(19)20/h3-6,9-10,14,18H,2,7-8H2,1H3.
What are the key properties of 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol?
1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol has a molecular weight of 275.31 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol is sourced from PubChem (CID 62732008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).