4-(hydroxyamino)-4-methyl-5-(4-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)-3H-pyrazole-3-carbaldehyde

C18H25N3O5S — CID 174917187

IUPAC4-(hydroxyamino)-4-methyl-5-(4-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)-3H-pyrazole-3-carbaldehyde
SMILESCC1(NO)C(c2ccc(S(C)(=O)=O)cc2)=NN(CC2CCOCC2)C1C=O
InChIInChI=1S/C18H25N3O5S/c1-18(20-23)16(12-22)21(11-13-7-9-26-10-8-13)19-17(18)14-3-5-15(6-4-14)27(2,24)25/h3-6,12-13,16,20,23H,7-11H2,1-2H3
InChIKeyCPJZIGZQCXEFQG-UHFFFAOYSA-N
MW395.48 g/mol
LogP0.84
Rot. Bonds6

About 4-(hydroxyamino)-4-methyl-5-(4-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)-3H-pyrazole-3-carbaldehyde

4-(hydroxyamino)-4-methyl-5-(4-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)-3H-pyrazole-3-carbaldehyde (PubChem CID 174917187) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-(hydroxyamino)-4-methyl-5-(4-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)-3H-pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-(hydroxyamino)-4-methyl-5-(4-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)-3H-pyrazole-3-carbaldehyde
PubChem CID174917187
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name4-(hydroxyamino)-4-methyl-5-(4-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)-3H-pyrazole-3-carbaldehyde
SMILESCC1(NO)C(c2ccc(S(C)(=O)=O)cc2)=NN(CC2CCOCC2)C1C=O
InChIInChI=1S/C18H25N3O5S/c1-18(20-23)16(12-22)21(11-13-7-9-26-10-8-13)19-17(18)14-3-5-15(6-4-14)27(2,24)25/h3-6,12-13,16,20,23H,7-11H2,1-2H3
InChIKeyCPJZIGZQCXEFQG-UHFFFAOYSA-N
XLogP0.84
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 126447960
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CID 165432011
5-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 10202896
(E)-3-(4-methylsulfonylphenyl)-1-(oxan-4-yl)prop-2-en-1-one
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2-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-ol
CID 91285555
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642077
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648217
N-[1-(4-methylsulfonylphenyl)ethyl]oxan-4-amine
CID 43609832
N,N-dimethyl-4-[(oxan-4-ylmethylamino)methyl]benzenesulfonamide
CID 119153369
1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54931797
N-cyclopropyl-4-methylsulfonyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 39697581
2,6-dimethyl-6-(4-methylsulfonylphenyl)-N-(oxan-4-ylmethyl)hept-2-en-4-amine
CID 142475317

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxyamino)-4-methyl-5-(4-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)-3H-pyrazole-3-carbaldehyde?
The IUPAC name of 4-(hydroxyamino)-4-methyl-5-(4-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)-3H-pyrazole-3-carbaldehyde (CID 174917187) is 4-(hydroxyamino)-4-methyl-5-(4-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)-3H-pyrazole-3-carbaldehyde.
What is the SMILES notation for 4-(hydroxyamino)-4-methyl-5-(4-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)-3H-pyrazole-3-carbaldehyde?
The canonical SMILES for 4-(hydroxyamino)-4-methyl-5-(4-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)-3H-pyrazole-3-carbaldehyde is CC1(NO)C(c2ccc(S(C)(=O)=O)cc2)=NN(CC2CCOCC2)C1C=O.
What is the InChIKey of 4-(hydroxyamino)-4-methyl-5-(4-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)-3H-pyrazole-3-carbaldehyde?
The InChIKey is CPJZIGZQCXEFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-18(20-23)16(12-22)21(11-13-7-9-26-10-8-13)19-17(18)14-3-5-15(6-4-14)27(2,24)25/h3-6,12-13,16,20,23H,7-11H2,1-2H3.
What are the key properties of 4-(hydroxyamino)-4-methyl-5-(4-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)-3H-pyrazole-3-carbaldehyde?
4-(hydroxyamino)-4-methyl-5-(4-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)-3H-pyrazole-3-carbaldehyde has a molecular weight of 395.48 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-4-methyl-5-(4-methylsulfonylphenyl)-2-(oxan-4-ylmethyl)-3H-pyrazole-3-carbaldehyde is sourced from PubChem (CID 174917187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).