5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide

C23H20ClN5O2S — CID 158158675

IUPAC5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide
SMILESC=S(=O)(c1ccccc1)n1cccc1/C=N/c1n[nH]c(Cc2cccc(Cl)c2)c1C(N)=O
InChIInChI=1S/C23H20ClN5O2S/c1-32(31,19-10-3-2-4-11-19)29-12-6-9-18(29)15-26-23-21(22(25)30)20(27-28-23)14-16-7-5-8-17(24)13-16/h2-13,15H,1,14H2,(H2,25,30)(H,27,28)/b26-15+
InChIKeyWMWVRPCYPSSXJS-CVKSISIWSA-N
MW465.97 g/mol
LogP3.84
Rot. Bonds7

About 5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide

5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide (PubChem CID 158158675) has the molecular formula C23H20ClN5O2S and a molecular weight of 465.97 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide
PubChem CID158158675
Molecular FormulaC23H20ClN5O2S
Molecular Weight465.97 g/mol
Exact Mass465.10
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide
SMILESC=S(=O)(c1ccccc1)n1cccc1/C=N/c1n[nH]c(Cc2cccc(Cl)c2)c1C(N)=O
InChIInChI=1S/C23H20ClN5O2S/c1-32(31,19-10-3-2-4-11-19)29-12-6-9-18(29)15-26-23-21(22(25)30)20(27-28-23)14-16-7-5-8-17(24)13-16/h2-13,15H,1,14H2,(H2,25,30)(H,27,28)/b26-15+
InChIKeyWMWVRPCYPSSXJS-CVKSISIWSA-N
XLogP3.84
TPSA106.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.97
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-chlorophenyl)methyl]-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide
CID 159510070
5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide
CID 162156801
5-[(3-chlorophenyl)methyl]-3-(3-phenylpropyl)-1H-pyrazole-4-carboxamide
CID 158216481
5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 161490750
5-[(3-chlorophenyl)methyl]-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 160822484
5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 161419116
5-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)naphthalen-1-yl]ethyl]-1H-pyrazole-4-carboxamide
CID 158453411
5-[(2-chlorophenyl)methyl]-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide
CID 161280008
3-amino-5-[(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 149128882
5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide
CID 158137754
5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
CID 136619558
5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide
CID 86701911

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide (CID 158158675) is 5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide is C=S(=O)(c1ccccc1)n1cccc1/C=N/c1n[nH]c(Cc2cccc(Cl)c2)c1C(N)=O.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide?
The InChIKey is WMWVRPCYPSSXJS-CVKSISIWSA-N. The full InChI is InChI=1S/C23H20ClN5O2S/c1-32(31,19-10-3-2-4-11-19)29-12-6-9-18(29)15-26-23-21(22(25)30)20(27-28-23)14-16-7-5-8-17(24)13-16/h2-13,15H,1,14H2,(H2,25,30)(H,27,28)/b26-15+.
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide?
5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide has a molecular weight of 465.97 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 158158675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).