N'-hydroxy-4-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzenecarboximidamide

C12H15N5O3S — CID 76939126

IUPACN'-hydroxy-4-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzenecarboximidamide
SMILESCc1[nH]ncc1S(=O)(=O)NCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C12H15N5O3S/c1-8-11(7-14-16-8)21(19,20)15-6-9-2-4-10(5-3-9)12(13)17-18/h2-5,7,15,18H,6H2,1H3,(H2,13,17)(H,14,16)
InChIKeyBRGSEIUXKPKSDX-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.29
Rot. Bonds5

About N'-hydroxy-4-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzenecarboximidamide

N'-hydroxy-4-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzenecarboximidamide (PubChem CID 76939126) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is N'-hydroxy-4-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzenecarboximidamide
PubChem CID76939126
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC NameN'-hydroxy-4-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzenecarboximidamide
SMILESCc1[nH]ncc1S(=O)(=O)NCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C12H15N5O3S/c1-8-11(7-14-16-8)21(19,20)15-6-9-2-4-10(5-3-9)12(13)17-18/h2-5,7,15,18H,6H2,1H3,(H2,13,17)(H,14,16)
InChIKeyBRGSEIUXKPKSDX-UHFFFAOYSA-N
XLogP0.29
TPSA133.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-[(1H-pyrazol-4-ylsulfonylamino)methyl]benzenecarboximidamide
CID 76939128
3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid
CID 60911333
N'-hydroxy-2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanimidamide
CID 104873862
N-[2-(4-hydroxyphenyl)ethyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 54903976
2-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]ethylurea
CID 78994022
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 63359408
5-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide
CID 107229545
5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 62505948
N-[(2R)-2-hydroxypropyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 83030940
5-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 103710703
N-[(3-hydroxycyclobutyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 66006522
5-methyl-N-(2-methyl-2-methylsulfonylpropyl)-1H-pyrazole-4-sulfonamide
CID 79555430

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzenecarboximidamide (CID 76939126) is N'-hydroxy-4-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzenecarboximidamide is Cc1[nH]ncc1S(=O)(=O)NCc1ccc(C(N)=NO)cc1.
What is the InChIKey of N'-hydroxy-4-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzenecarboximidamide?
The InChIKey is BRGSEIUXKPKSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-8-11(7-14-16-8)21(19,20)15-6-9-2-4-10(5-3-9)12(13)17-18/h2-5,7,15,18H,6H2,1H3,(H2,13,17)(H,14,16).
What are the key properties of N'-hydroxy-4-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzenecarboximidamide?
N'-hydroxy-4-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzenecarboximidamide has a molecular weight of 309.35 g/mol, XLogP of 0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 76939126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).