3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide

C22H25ClN4O5S — CID 135749919

IUPAC3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CNCCS(C)(=O)=O)cc1
InChIInChI=1S/C22H25ClN4O5S/c1-3-25-22(30)21-19(20(26-27-21)15-10-16(23)18(29)11-17(15)28)14-6-4-13(5-7-14)12-24-8-9-33(2,31)32/h4-7,10-11,24,28-29H,3,8-9,12H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyAYOPPAMXTHNWFI-UHFFFAOYSA-N
MW492.99 g/mol
LogP2.69
Rot. Bonds9

About 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide

3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 135749919) has the molecular formula C22H25ClN4O5S and a molecular weight of 492.99 g/mol. Its IUPAC name is 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID135749919
Molecular FormulaC22H25ClN4O5S
Molecular Weight492.99 g/mol
Exact Mass492.12
IUPAC Name3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CNCCS(C)(=O)=O)cc1
InChIInChI=1S/C22H25ClN4O5S/c1-3-25-22(30)21-19(20(26-27-21)15-10-16(23)18(29)11-17(15)28)14-6-4-13(5-7-14)12-24-8-9-33(2,31)32/h4-7,10-11,24,28-29H,3,8-9,12H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyAYOPPAMXTHNWFI-UHFFFAOYSA-N
XLogP2.69
TPSA144.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide
CID 4369536
N-Isopropyl-3-(5-Chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135507483
3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 135524913
3-(5-chloro-2,4-dihydroxyphenyl)-4-{4-[(diethylamino)methyl]phenyl}-N-ethyl-1H-pyrazole-5-carboxamide
CID 135749917
N-({4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl}methyl)-1-methylpiperidine-3-carboxamide
CID 135749918
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 135749921
4-(4-{[bis(2-hydroxyethyl)amino]methyl}phenyl)-3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-1H-pyrazole-5-carboxamide
CID 135749923
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 135749924
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-({[2-(piperidin-1-yl)ethyl]amino}methyl)phenyl]-1H-pyrazole-5-carboxamide
CID 135749925
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-{3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]phenyl}-1H-pyrazole-5-carboxamide
CID 135749926
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(3-{[(2-methoxyethyl)amino]methyl}phenyl)-1H-pyrazole-5-carboxamide
CID 135749928
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-({[2-(morpholin-4-yl)ethyl]amino}methyl)phenyl]-1H-pyrazole-5-carboxamide
CID 135749930

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide (CID 135749919) is 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide is CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CNCCS(C)(=O)=O)cc1.
What is the InChIKey of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is AYOPPAMXTHNWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O5S/c1-3-25-22(30)21-19(20(26-27-21)15-10-16(23)18(29)11-17(15)28)14-6-4-13(5-7-14)12-24-8-9-33(2,31)32/h4-7,10-11,24,28-29H,3,8-9,12H2,1-2H3,(H,25,30)(H,26,27).
What are the key properties of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide?
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 492.99 g/mol, XLogP of 2.69, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[(2-methylsulfonylethylamino)methyl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135749919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).