[4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone

C23H26ClN5O2S — CID 157089977

IUPAC[4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone
SMILESC=S(C)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3Cl)CC2)n1
InChIInChI=1S/C23H26ClN5O2S/c1-32(2,31)26-22-10-11-29(25-22)23(30)28-14-12-27(13-15-28)17-20-9-8-19(16-21(20)24)18-6-4-3-5-7-18/h3-11,16H,1,12-15,17H2,2H3,(H,25,26,31)
InChIKeyXANJNRAHKCZLRK-UHFFFAOYSA-N
MW472.01 g/mol
LogP3.66
Rot. Bonds5

About [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone

[4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone (PubChem CID 157089977) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone
PubChem CID157089977
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name[4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone
SMILESC=S(C)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3Cl)CC2)n1
InChIInChI=1S/C23H26ClN5O2S/c1-32(2,31)26-22-10-11-29(25-22)23(30)28-14-12-27(13-15-28)17-20-9-8-19(16-21(20)24)18-6-4-3-5-7-18/h3-11,16H,1,12-15,17H2,2H3,(H,25,26,31)
InChIKeyXANJNRAHKCZLRK-UHFFFAOYSA-N
XLogP3.66
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-aminopyrazol-1-yl)-[4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]methanone
CID 145316030
N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 158059799
N-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483118
N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139427945
N-[1-[4-[[2-(azetidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413173
N-[1-[4-[[4-chloro-3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142482933
N-[1-[4-[(4-phenyl-2-phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanesulfonamide
CID 135375793
N-[1-[4-[[4-chloro-2-(diethylamino)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 145315568
[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 158039566
N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483120
N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332264
[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315810

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone?
The IUPAC name of [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone (CID 157089977) is [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone.
What is the SMILES notation for [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone?
The canonical SMILES for [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone is C=S(C)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3Cl)CC2)n1.
What is the InChIKey of [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone?
The InChIKey is XANJNRAHKCZLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-32(2,31)26-22-10-11-29(25-22)23(30)28-14-12-27(13-15-28)17-20-9-8-19(16-21(20)24)18-6-4-3-5-7-18/h3-11,16H,1,12-15,17H2,2H3,(H,25,26,31).
What are the key properties of [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone?
[4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone has a molecular weight of 472.01 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-phenylphenyl)methyl]piperazin-1-yl]-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone is sourced from PubChem (CID 157089977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).