1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol

C12H12ClN3O4 — CID 75432712

IUPAC1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)Cn2cc(Cl)cn2)c1
InChIInChI=1S/C12H12ClN3O4/c13-9-5-14-15(6-9)7-11(17)8-20-12-3-1-2-10(4-12)16(18)19/h1-6,11,17H,7-8H2
InChIKeyIGOLYGCRBCUPQQ-UHFFFAOYSA-N
MW297.70 g/mol
LogP1.88
Rot. Bonds6

About 1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol

1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 75432712) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is 1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
PubChem CID75432712
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Name1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)Cn2cc(Cl)cn2)c1
InChIInChI=1S/C12H12ClN3O4/c13-9-5-14-15(6-9)7-11(17)8-20-12-3-1-2-10(4-12)16(18)19/h1-6,11,17H,7-8H2
InChIKeyIGOLYGCRBCUPQQ-UHFFFAOYSA-N
XLogP1.88
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 51.88
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

(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 97327179
1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol
CID 109411743
(2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 97243187
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
(2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 99838741
1-(4-nitropyrazol-1-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-2-ol
CID 109415682
1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 109411759
1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 110017832
1-(4-chloropyrazol-1-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 109411848
1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 110931843
1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol
CID 17472535

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol (CID 75432712) is 1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1cccc(OCC(O)Cn2cc(Cl)cn2)c1.
What is the InChIKey of 1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is IGOLYGCRBCUPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c13-9-5-14-15(6-9)7-11(17)8-20-12-3-1-2-10(4-12)16(18)19/h1-6,11,17H,7-8H2.
What are the key properties of 1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol?
1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 297.70 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 75432712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).