1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol

C18H19N3O4 — CID 24593024

IUPAC1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol
SMILESCc1nn(CC(O)COc2ccc3ccccc3c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4/c1-12-18(21(23)24)13(2)20(19-12)10-16(22)11-25-17-8-7-14-5-3-4-6-15(14)9-17/h3-9,16,22H,10-11H2,1-2H3
InChIKeyXFJMZFOLBLNRNR-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.00
Rot. Bonds6

About 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol

1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol (PubChem CID 24593024) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol
PubChem CID24593024
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol
SMILESCc1nn(CC(O)COc2ccc3ccccc3c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4/c1-12-18(21(23)24)13(2)20(19-12)10-16(22)11-25-17-8-7-14-5-3-4-6-15(14)9-17/h3-9,16,22H,10-11H2,1-2H3
InChIKeyXFJMZFOLBLNRNR-UHFFFAOYSA-N
XLogP3.00
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.00
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

1-naphthalen-2-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 110885570
(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
CID 40808608
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(naphthalen-2-yloxymethyl)furan-2-carboxamide
CID 19281973
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
5-(furan-2-yl)-3-(2-hydroxy-3-naphthalen-2-yloxypropyl)-1,3,4-oxadiazol-2-one
CID 55562928
(2S)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 7347345
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(pentan-3-ylamino)propan-2-ol
CID 63944874
(2R)-1-naphthalen-2-yloxy-3-pyrrolidin-1-ylpropan-2-ol
CID 754051
1-(4-chlorophenoxy)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol
CID 86807083
(2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1179349
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139
1-(4-ethylpiperazin-1-yl)-3-naphthalen-2-yloxypropan-2-ol dichloride
CID 21237713

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol?
The IUPAC name of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol (CID 24593024) is 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol.
What is the SMILES notation for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol?
The canonical SMILES for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol is Cc1nn(CC(O)COc2ccc3ccccc3c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol?
The InChIKey is XFJMZFOLBLNRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-12-18(21(23)24)13(2)20(19-12)10-16(22)11-25-17-8-7-14-5-3-4-6-15(14)9-17/h3-9,16,22H,10-11H2,1-2H3.
What are the key properties of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol?
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol has a molecular weight of 341.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol is sourced from PubChem (CID 24593024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).