N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide

C11H13N5O4S — CID 79529527

IUPACN-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide
SMILESNc1[nH]ncc1CNS(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O4S/c12-11-9(5-13-15-11)6-14-21(19,20)7-8-3-1-2-4-10(8)16(17)18/h1-5,14H,6-7H2,(H3,12,13,15)
InChIKeyWFGSPBSHOGVTJV-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.52
Rot. Bonds6

About N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide

N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 79529527) has the molecular formula C11H13N5O4S and a molecular weight of 311.32 g/mol. Its IUPAC name is N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide
PubChem CID79529527
Molecular FormulaC11H13N5O4S
Molecular Weight311.32 g/mol
Exact Mass311.07
IUPAC NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide
SMILESNc1[nH]ncc1CNS(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O4S/c12-11-9(5-13-15-11)6-14-21(19,20)7-8-3-1-2-4-10(8)16(17)18/h1-5,14H,6-7H2,(H3,12,13,15)
InChIKeyWFGSPBSHOGVTJV-UHFFFAOYSA-N
XLogP0.52
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.52
H-Bond Donors ≤ 53
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

N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844889
N-[(3,4-dichlorophenyl)methyl]-1-(2-nitrophenyl)methanesulfonamide
CID 25047208
2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767
N-[(2-nitrophenyl)methyl]ethanesulfonamide
CID 47372545
N-(2-amino-2-ethylbutyl)-1-(2-nitrophenyl)methanesulfonamide
CID 115305942
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methylsulfonylethanesulfonamide
CID 79530161
1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide
CID 62946479
1-(2-nitrophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]methanesulfonamide
CID 104624356
1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 3734550
N-[(5-amino-1H-pyrazol-4-yl)methyl]methanesulfonamide
CID 79530915
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-chlorobenzenesulfonamide
CID 79531198
1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749920

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide (CID 79529527) is N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide is Nc1[nH]ncc1CNS(=O)(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is WFGSPBSHOGVTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4S/c12-11-9(5-13-15-11)6-14-21(19,20)7-8-3-1-2-4-10(8)16(17)18/h1-5,14H,6-7H2,(H3,12,13,15).
What are the key properties of N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide?
N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 311.32 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 79529527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).