(4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol

C33H34N4O4S — CID 134419752

IUPAC(4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol
SMILESCc1ccc(-c2nn(Cc3ccc4ccccc4c3)cc2C(O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C33H34N4O4S/c1-23-7-11-27(12-8-23)32-30(22-36(35-32)21-25-10-13-26-5-3-4-6-28(26)19-25)33(38)34-29-14-9-24(2)31(20-29)42(39,40)37-15-17-41-18-16-37/h3-14,19-20,22,33-34,38H,15-18,21H2,1-2H3
InChIKeySMIPIUPZHJGSCR-UHFFFAOYSA-N
MW582.73 g/mol
LogP5.49
Rot. Bonds8

About (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol

(4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol (PubChem CID 134419752) has the molecular formula C33H34N4O4S and a molecular weight of 582.73 g/mol. Its IUPAC name is (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name(4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol
PubChem CID134419752
Molecular FormulaC33H34N4O4S
Molecular Weight582.73 g/mol
Exact Mass582.23
IUPAC Name(4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol
SMILESCc1ccc(-c2nn(Cc3ccc4ccccc4c3)cc2C(O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C33H34N4O4S/c1-23-7-11-27(12-8-23)32-30(22-36(35-32)21-25-10-13-26-5-3-4-6-28(26)19-25)33(38)34-29-14-9-24(2)31(20-29)42(39,40)37-15-17-41-18-16-37/h3-14,19-20,22,33-34,38H,15-18,21H2,1-2H3
InChIKeySMIPIUPZHJGSCR-UHFFFAOYSA-N
XLogP5.49
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)ethanone
CID 157350705
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)naphthalene-2-carboxamide
CID 7929134
1-[(3-methoxyphenyl)methyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-propan-2-ylpyrazole-4-carboxamide
CID 90656810
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 16515870
3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(1,3-oxazolidin-3-ylsulfonyl)phenyl]pyrazole-4-carboxamide
CID 123973683
3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazole-4-carboxamide
CID 90656816
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3947415
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 16528218
6-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(3-methylphenyl)methyl]pyridazin-3-one
CID 23611730
1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 144897531
2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-N-phenylacetamide
CID 9100328
4-[2-methyl-5-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylmorpholine
CID 163403555

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol?
The IUPAC name of (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol (CID 134419752) is (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol.
What is the SMILES notation for (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol?
The canonical SMILES for (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol is Cc1ccc(-c2nn(Cc3ccc4ccccc4c3)cc2C(O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol?
The InChIKey is SMIPIUPZHJGSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4S/c1-23-7-11-27(12-8-23)32-30(22-36(35-32)21-25-10-13-26-5-3-4-6-28(26)19-25)33(38)34-29-14-9-24(2)31(20-29)42(39,40)37-15-17-41-18-16-37/h3-14,19-20,22,33-34,38H,15-18,21H2,1-2H3.
What are the key properties of (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol?
(4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol has a molecular weight of 582.73 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 134419752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).