N-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C19H20N4O6S — CID 100663364

IUPACN-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCOCC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O6S/c1-29-12-19(24)22-18(14-8-4-6-10-17(14)23(25)26)11-16(20-22)13-7-3-5-9-15(13)21-30(2,27)28/h3-10,18,21H,11-12H2,1-2H3/t18-/m0/s1
InChIKeyJDWVLORLUVQXKL-SFHVURJKSA-N
MW432.46 g/mol
LogP2.29
Rot. Bonds7

About N-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 100663364) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID100663364
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC NameN-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCOCC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O6S/c1-29-12-19(24)22-18(14-8-4-6-10-17(14)23(25)26)11-16(20-22)13-7-3-5-9-15(13)21-30(2,27)28/h3-10,18,21H,11-12H2,1-2H3/t18-/m0/s1
InChIKeyJDWVLORLUVQXKL-SFHVURJKSA-N
XLogP2.29
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[2-[(3R)-5-(2-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 124842816
4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 40900768
4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 51474822
N-[4-[(3R)-3-(2-fluorophenyl)-2-(2-methoxyacetyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51967709
4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136544253
N-[2-[(3R)-2-benzoyl-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 137052775
N-[2-[3-(3-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71906254
4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 51456948
4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 40921295
N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176600
N-[2-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40819623
4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 51701306

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 100663364) is N-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is COCC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is JDWVLORLUVQXKL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-29-12-19(24)22-18(14-8-4-6-10-17(14)23(25)26)11-16(20-22)13-7-3-5-9-15(13)21-30(2,27)28/h3-10,18,21H,11-12H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 432.46 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100663364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).