2-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]sulfonylguanidine

C18H18N6O3S — CID 3277810

IUPAC2-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]sulfonylguanidine
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(S(=O)(=O)N=C(N)N)cc1
InChIInChI=1S/C18H18N6O3S/c1-12-16(17(25)24(22-12)14-5-3-2-4-6-14)11-21-13-7-9-15(10-8-13)28(26,27)23-18(19)20/h2-11,22H,1H3,(H4,19,20,23)/b21-11+
InChIKeyYVSGTRHUKVSPON-SRZZPIQSSA-N
MW398.45 g/mol
LogP1.19
Rot. Bonds5

About 2-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]sulfonylguanidine

2-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]sulfonylguanidine (PubChem CID 3277810) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]sulfonylguanidine.

Molecular Properties

Compound Name2-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]sulfonylguanidine
PubChem CID3277810
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name2-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]sulfonylguanidine
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(S(=O)(=O)N=C(N)N)cc1
InChIInChI=1S/C18H18N6O3S/c1-12-16(17(25)24(22-12)14-5-3-2-4-6-14)11-21-13-7-9-15(10-8-13)28(26,27)23-18(19)20/h2-11,22H,1H3,(H4,19,20,23)/b21-11+
InChIKeyYVSGTRHUKVSPON-SRZZPIQSSA-N
XLogP1.19
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]sulfonylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]sulfonylguanidine?
The IUPAC name of 2-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]sulfonylguanidine (CID 3277810) is 2-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]sulfonylguanidine.
What is the SMILES notation for 2-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]sulfonylguanidine?
The canonical SMILES for 2-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]sulfonylguanidine is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(S(=O)(=O)N=C(N)N)cc1.
What is the InChIKey of 2-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]sulfonylguanidine?
The InChIKey is YVSGTRHUKVSPON-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-12-16(17(25)24(22-12)14-5-3-2-4-6-14)11-21-13-7-9-15(10-8-13)28(26,27)23-18(19)20/h2-11,22H,1H3,(H4,19,20,23)/b21-11+.
What are the key properties of 2-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]sulfonylguanidine?
2-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]sulfonylguanidine has a molecular weight of 398.45 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]sulfonylguanidine is sourced from PubChem (CID 3277810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).