1-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)ethanone

C30H31N3O4S — CID 157350705

IUPAC1-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)ethanone
SMILESCc1ccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)Cc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C30H31N3O4S/c1-21-4-10-25(11-5-21)30-27(20-33(31-30)26-12-6-22(2)7-13-26)28(34)18-24-9-8-23(3)29(19-24)38(35,36)32-14-16-37-17-15-32/h4-13,19-20H,14-18H2,1-3H3
InChIKeyIJCLGBMNHPZYNW-UHFFFAOYSA-N
MW529.66 g/mol
LogP4.91
Rot. Bonds7

About 1-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)ethanone

1-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)ethanone (PubChem CID 157350705) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is 1-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)ethanone
PubChem CID157350705
Molecular FormulaC30H31N3O4S
Molecular Weight529.66 g/mol
Exact Mass529.20
IUPAC Name1-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)ethanone
SMILESCc1ccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)Cc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C30H31N3O4S/c1-21-4-10-25(11-5-21)30-27(20-33(31-30)26-12-6-22(2)7-13-26)28(34)18-24-9-8-23(3)29(19-24)38(35,36)32-14-16-37-17-15-32/h4-13,19-20H,14-18H2,1-3H3
InChIKeyIJCLGBMNHPZYNW-UHFFFAOYSA-N
XLogP4.91
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 155098035
(4-methyl-3-morpholin-4-ylsulfonylanilino)-[3-(4-methylphenyl)-1-(naphthalen-2-ylmethyl)pyrazol-4-yl]methanol
CID 134419752
(4-methylphenyl)methyl 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 7213290
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 16528218
4-[2-methyl-5-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]sulfonylmorpholine
CID 163403555
N,N-diethyl-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26583598
4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3668064
N-(2,5-dimethylphenyl)-N-ethyl-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 55592874
1-(4-fluorophenyl)-3-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
CID 46699873
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-morpholin-4-ylsulfonylbenzamide
CID 55932656
N-(2,5-dimethylphenyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-methylacetamide
CID 55917319
3-(4-methylphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide
CID 2333898

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)ethanone?
The IUPAC name of 1-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)ethanone (CID 157350705) is 1-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)ethanone is Cc1ccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)Cc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of 1-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)ethanone?
The InChIKey is IJCLGBMNHPZYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-21-4-10-25(11-5-21)30-27(20-33(31-30)26-12-6-22(2)7-13-26)28(34)18-24-9-8-23(3)29(19-24)38(35,36)32-14-16-37-17-15-32/h4-13,19-20H,14-18H2,1-3H3.
What are the key properties of 1-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)ethanone?
1-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)ethanone has a molecular weight of 529.66 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 157350705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).