N-[2-(butylamino)ethyl]-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide

C22H26ClN5O3S — CID 25199291

IUPACN-[2-(butylamino)ethyl]-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
SMILESCCCCNCCNC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN5O3S/c1-2-3-13-24-14-15-25-22(29)20-16-26-28(18-7-5-4-6-8-18)21(20)27-32(30,31)19-11-9-17(23)10-12-19/h4-12,16,24,27H,2-3,13-15H2,1H3,(H,25,29)
InChIKeyHDHMMMWHQKFFPQ-UHFFFAOYSA-N
MW476.00 g/mol
LogP3.45
Rot. Bonds11

About N-[2-(butylamino)ethyl]-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide

N-[2-(butylamino)ethyl]-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide (PubChem CID 25199291) has the molecular formula C22H26ClN5O3S and a molecular weight of 476.00 g/mol. Its IUPAC name is N-[2-(butylamino)ethyl]-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(butylamino)ethyl]-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
PubChem CID25199291
Molecular FormulaC22H26ClN5O3S
Molecular Weight476.00 g/mol
Exact Mass475.14
IUPAC NameN-[2-(butylamino)ethyl]-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
SMILESCCCCNCCNC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN5O3S/c1-2-3-13-24-14-15-25-22(29)20-16-26-28(18-7-5-4-6-8-18)21(20)27-32(30,31)19-11-9-17(23)10-12-19/h4-12,16,24,27H,2-3,13-15H2,1H3,(H,25,29)
InChIKeyHDHMMMWHQKFFPQ-UHFFFAOYSA-N
XLogP3.45
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylcyclohexyl)-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57399909
3-Anilino-1-[1-(3-chlorophenyl)sulfonyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 90331845
3-[4-[(4-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 91819675
3-[4-[(2-chlorophenyl)methylsulfamoyl]anilino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 91819676
4-(5-(4-Chlorophenyl)-6-methyl-4-oxo-4,5-dihydropyrazolo[3,4-d]pyrimidin-1-yl)benzenesulfonamide
CID 44442431
4-chloro-N'-{[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]carbonyl}benzenesulfonohydrazide
CID 3758448
2-[1-(4-chlorophenyl)-4-oxopyrazolo[3,4-d]pyrimidin-5-yl]-N-cyclohexylacetamide
CID 5310010
3-(5-(4-Chlorophenyl)-6-methyl-4-oxo-4,5-dihydropyrazolo[3,4-d]pyrimidin-1-yl)benzenesulfonamide
CID 23655076
5-amino-N-[2-[[ethyl-(4-fluorophenyl)sulfonylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide
CID 45268475
N-hexan-3-yl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57392882
N-cyclohexyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57392871
N-cyclohexyl-N-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57392872

Frequently Asked Questions

What is the IUPAC name of N-[2-(butylamino)ethyl]-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(butylamino)ethyl]-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide (CID 25199291) is N-[2-(butylamino)ethyl]-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(butylamino)ethyl]-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(butylamino)ethyl]-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide is CCCCNCCNC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(butylamino)ethyl]-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide?
The InChIKey is HDHMMMWHQKFFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3S/c1-2-3-13-24-14-15-25-22(29)20-16-26-28(18-7-5-4-6-8-18)21(20)27-32(30,31)19-11-9-17(23)10-12-19/h4-12,16,24,27H,2-3,13-15H2,1H3,(H,25,29).
What are the key properties of N-[2-(butylamino)ethyl]-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide?
N-[2-(butylamino)ethyl]-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide has a molecular weight of 476.00 g/mol, XLogP of 3.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butylamino)ethyl]-5-[(4-chlorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 25199291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).