5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide

C27H27N5O4S — CID 20595082

IUPAC5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2S(C)(=O)=O)cc1)N1CCOCC1
InChIInChI=1S/C27H27N5O4S/c1-18-15-24(27(33)29-22-9-7-19(8-10-22)26(28)31-11-13-36-14-12-31)32(30-18)23-16-20-5-3-4-6-21(20)17-25(23)37(2,34)35/h3-10,15-17,28H,11-14H2,1-2H3,(H,29,33)/b28-26-
InChIKeyBCHNHQLZAYIQDU-SGEDCAFJSA-N
MW517.61 g/mol
LogP3.65
Rot. Bonds5

About 5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide

5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide (PubChem CID 20595082) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide
PubChem CID20595082
Molecular FormulaC27H27N5O4S
Molecular Weight517.61 g/mol
Exact Mass517.18
IUPAC Name5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2S(C)(=O)=O)cc1)N1CCOCC1
InChIInChI=1S/C27H27N5O4S/c1-18-15-24(27(33)29-22-9-7-19(8-10-22)26(28)31-11-13-36-14-12-31)32(30-18)23-16-20-5-3-4-6-21(20)17-25(23)37(2,34)35/h3-10,15-17,28H,11-14H2,1-2H3,(H,29,33)/b28-26-
InChIKeyBCHNHQLZAYIQDU-SGEDCAFJSA-N
XLogP3.65
TPSA117.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-methyl-N-[4-(piperidine-1-carboximidoyl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20595110
N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20595342
N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20595268
N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20595343
1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 21366568
N-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide
CID 20595350
5-methyl-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20595105
N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20616802
N-[4-(2-cyanophenyl)phenyl]-5-methyl-2-(3-methylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 21306376
2-(4-carbamimidoylphenyl)-5-methyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 141001791
N-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(piperidine-1-carboximidoyl)phenyl]pyrazole-3-carboxamide
CID 20595351
2-[7-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]naphthalen-2-yl]acetic acid
CID 100926117

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide (CID 20595082) is 5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2S(C)(=O)=O)cc1)N1CCOCC1.
What is the InChIKey of 5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is BCHNHQLZAYIQDU-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-18-15-24(27(33)29-22-9-7-19(8-10-22)26(28)31-11-13-36-14-12-31)32(30-18)23-16-20-5-3-4-6-21(20)17-25(23)37(2,34)35/h3-10,15-17,28H,11-14H2,1-2H3,(H,29,33)/b28-26-.
What are the key properties of 5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide?
5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)-N-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 20595082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).