1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate

C22H22N6O3S — CID 162316876

IUPAC1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate
SMILESO.O=C(NCc1cccnc1)Nc1ccc(NS(=O)c2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C22H20N6O2S.H2O/c29-22(24-16-17-3-1-12-23-15-17)26-18-4-6-19(7-5-18)27-31(30)21-10-8-20(9-11-21)28-14-2-13-25-28;/h1-15,27H,16H2,(H2,24,26,29);1H2
InChIKeyAOXBTWNWTDCPIY-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.90
Rot. Bonds7

About 1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate

1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate (PubChem CID 162316876) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate.

Molecular Properties

Compound Name1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate
PubChem CID162316876
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate
SMILESO.O=C(NCc1cccnc1)Nc1ccc(NS(=O)c2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C22H20N6O2S.H2O/c29-22(24-16-17-3-1-12-23-15-17)26-18-4-6-19(7-5-18)27-31(30)21-10-8-20(9-11-21)28-14-2-13-25-28;/h1-15,27H,16H2,(H2,24,26,29);1H2
InChIKeyAOXBTWNWTDCPIY-UHFFFAOYSA-N
XLogP2.90
TPSA132.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate 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

1-[4-(4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66613925
1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea
CID 90012448
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66614230
N-(pyridin-3-ylmethyl)-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide
CID 86995384
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 118568239
1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 163182359
N-[4-(pyridin-3-ylmethylcarbamoylamino)anilino]formamide
CID 91704077

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate?
The IUPAC name of 1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate (CID 162316876) is 1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate.
What is the SMILES notation for 1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate?
The canonical SMILES for 1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate is O.O=C(NCc1cccnc1)Nc1ccc(NS(=O)c2ccc(-n3cccn3)cc2)cc1.
What is the InChIKey of 1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate?
The InChIKey is AOXBTWNWTDCPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S.H2O/c29-22(24-16-17-3-1-12-23-15-17)26-18-4-6-19(7-5-18)27-31(30)21-10-8-20(9-11-21)28-14-2-13-25-28;/h1-15,27H,16H2,(H2,24,26,29);1H2.
What are the key properties of 1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate?
1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate has a molecular weight of 450.52 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate is sourced from PubChem (CID 162316876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).