3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide

C26H24N4O3S — CID 10277028

IUPAC3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Cn2nc(C)cc2C(=O)c2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C26H24N4O3S/c1-17-14-23(30(29-17)16-18-6-5-7-21(15-18)26(27)28)25(31)20-12-10-19(11-13-20)22-8-3-4-9-24(22)34(2,32)33/h3-15H,16H2,1-2H3,(H3,27,28)
InChIKeyYOQNMDKQSLFIDG-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.83
Rot. Bonds7

About 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide

3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide (PubChem CID 10277028) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide
PubChem CID10277028
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Cn2nc(C)cc2C(=O)c2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C26H24N4O3S/c1-17-14-23(30(29-17)16-18-6-5-7-21(15-18)26(27)28)25(31)20-12-10-19(11-13-20)22-8-3-4-9-24(22)34(2,32)33/h3-15H,16H2,1-2H3,(H3,27,28)
InChIKeyYOQNMDKQSLFIDG-UHFFFAOYSA-N
XLogP3.83
TPSA118.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzonitrile
CID 70071201
2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 18549356
N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 91233936
2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10769921
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295
[4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate
CID 142098688
1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 10301912
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 70081882
(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
CID 70081521
N-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide
CID 175238511
N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide
CID 58899110
(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
CID 142134767

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide (CID 10277028) is 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Cn2nc(C)cc2C(=O)c2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1.
What is the InChIKey of 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide?
The InChIKey is YOQNMDKQSLFIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-17-14-23(30(29-17)16-18-6-5-7-21(15-18)26(27)28)25(31)20-12-10-19(11-13-20)22-8-3-4-9-24(22)34(2,32)33/h3-15H,16H2,1-2H3,(H3,27,28).
What are the key properties of 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide?
3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide has a molecular weight of 472.57 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 10277028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).