[4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate

C18H17N3O5S — CID 69257007

IUPAC[4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate
SMILESCS(=O)(=O)c1ccc(-c2n[nH]c(CO[N+](=O)[O-])c2Cc2ccccc2)cc1
InChIInChI=1S/C18H17N3O5S/c1-27(24,25)15-9-7-14(8-10-15)18-16(11-13-5-3-2-4-6-13)17(19-20-18)12-26-21(22)23/h2-10H,11-12H2,1H3,(H,19,20)
InChIKeyJOAZSBBQWNKDFZ-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.78
Rot. Bonds7

About [4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate

[4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate (PubChem CID 69257007) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is [4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate.

Molecular Properties

Compound Name[4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate
PubChem CID69257007
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name[4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate
SMILESCS(=O)(=O)c1ccc(-c2n[nH]c(CO[N+](=O)[O-])c2Cc2ccccc2)cc1
InChIInChI=1S/C18H17N3O5S/c1-27(24,25)15-9-7-14(8-10-15)18-16(11-13-5-3-2-4-6-13)17(19-20-18)12-26-21(22)23/h2-10H,11-12H2,1H3,(H,19,20)
InChIKeyJOAZSBBQWNKDFZ-UHFFFAOYSA-N
XLogP2.78
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.78
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

methyl 4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylate
CID 69257130
3-(4-methylsulfonylphenyl)-1H-indazole
CID 72895811
benzyl nitrate;toluene
CID 175247849
5-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
CID 50958608
[3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate
CID 10346209
4-[[4-[(3,5-diphenyl-1H-pyrazol-4-yl)methyl]phenyl]methyl]-3,5-diphenyl-1H-pyrazole
CID 102040642
N-[(3-phenyl-4-propyl-1H-pyrazol-5-yl)methyl]ethanamine
CID 54847412
[3-(4-methylsulfonylphenyl)-2-phenylpyrazolo[1,5-a]pyridin-6-yl]methanol
CID 139886938
2-benzyl-5-(3,4-dimethoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
CID 18701633
N-[4-(4-benzylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbenzamide
CID 16799686
5-(difluoromethyl)-4-(4-methylsulfonylphenyl)-3-phenyl-1,2-oxazole
CID 10154821
1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole
CID 19355419

Frequently Asked Questions

What is the IUPAC name of [4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate?
The IUPAC name of [4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate (CID 69257007) is [4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate.
What is the SMILES notation for [4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate?
The canonical SMILES for [4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate is CS(=O)(=O)c1ccc(-c2n[nH]c(CO[N+](=O)[O-])c2Cc2ccccc2)cc1.
What is the InChIKey of [4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate?
The InChIKey is JOAZSBBQWNKDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-27(24,25)15-9-7-14(8-10-15)18-16(11-13-5-3-2-4-6-13)17(19-20-18)12-26-21(22)23/h2-10H,11-12H2,1H3,(H,19,20).
What are the key properties of [4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate?
[4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate has a molecular weight of 387.42 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-yl]methyl nitrate is sourced from PubChem (CID 69257007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).