3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole

C18H17N3O4S — CID 71274843

IUPAC3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(NS(=O)O)cc2)n1
InChIInChI=1S/C18H17N3O4S/c1-12-3-5-13(6-4-12)17-11-16(18(22)25-2)19-21(17)15-9-7-14(8-10-15)20-26(23)24/h3-11,20H,1-2H3,(H,23,24)
InChIKeyIUSZQPMYKGGOQB-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.18
Rot. Bonds5

About 3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole

3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole (PubChem CID 71274843) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole.

Molecular Properties

Compound Name3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole
PubChem CID71274843
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(NS(=O)O)cc2)n1
InChIInChI=1S/C18H17N3O4S/c1-12-3-5-13(6-4-12)17-11-16(18(22)25-2)19-21(17)15-9-7-14(8-10-15)20-26(23)24/h3-11,20H,1-2H3,(H,23,24)
InChIKeyIUSZQPMYKGGOQB-UHFFFAOYSA-N
XLogP3.18
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole with MolForge

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

Launch Full Analysis

Related Compounds

methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192
5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole
CID 58372565
methyl 1-(4-bromophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate
CID 22014681
1-(4-methylphenyl)-5-phenylpyrazole-3-carboxylic acid
CID 750183
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 158834534
ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate
CID 19886165
1-(4-methylphenyl)-5-(4-phenoxyphenyl)pyrazole-3-carbohydrazide
CID 23992415
methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate
CID 1477228
methyl 1-(4-sulfamoylphenyl)-5-[4-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxylate
CID 22316990
methyl 1-(4-bromophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate
CID 43513891
ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094228
[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-(2-methoxyphenyl)methanone
CID 14871128

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole?
The IUPAC name of 3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole (CID 71274843) is 3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole.
What is the SMILES notation for 3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole?
The canonical SMILES for 3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole is COC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(NS(=O)O)cc2)n1.
What is the InChIKey of 3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole?
The InChIKey is IUSZQPMYKGGOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-12-3-5-13(6-4-12)17-11-16(18(22)25-2)19-21(17)15-9-7-14(8-10-15)20-26(23)24/h3-11,20H,1-2H3,(H,23,24).
What are the key properties of 3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole?
3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole has a molecular weight of 371.42 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]pyrazole is sourced from PubChem (CID 71274843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).