methyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate

C19H24N4O5S — CID 53142997

IUPACmethyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H24N4O5S/c1-22-13-16(17(24)20-15-9-7-8-14(12-15)19(25)28-2)18(21-22)29(26,27)23-10-5-3-4-6-11-23/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,20,24)
InChIKeyLQHYVHYCHYOFHF-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.02
Rot. Bonds5

About methyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate

methyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate (PubChem CID 53142997) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is methyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate
PubChem CID53142997
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Namemethyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H24N4O5S/c1-22-13-16(17(24)20-15-9-7-8-14(12-15)19(25)28-2)18(21-22)29(26,27)23-10-5-3-4-6-11-23/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,20,24)
InChIKeyLQHYVHYCHYOFHF-UHFFFAOYSA-N
XLogP2.02
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-(3-ethylphenyl)-1-methylpyrazole-4-carboxamide
CID 53142985
3-(azepan-1-ylsulfonyl)-N-(3,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 53143001
3-(azepan-1-ylsulfonyl)-1-ethyl-N-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 53143017
N-(3-chlorophenyl)-1-ethyl-3-piperidin-1-ylsulfonylpyrazole-4-carboxamide
CID 83273764
methyl 3-[(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 26240399
3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 53142922
methyl 3-[[2-(azepan-1-yl)pyrimidine-5-carbonyl]amino]benzoate
CID 109265014
N-(3,5-dimethoxyphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide
CID 53336802
N-(3-chloro-4-methoxyphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carboxamide
CID 53336837
ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate
CID 53068865
methyl 3-[(2-pyrrolidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109249479
methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate
CID 109049175

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate (CID 53142997) is methyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of methyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate?
The InChIKey is LQHYVHYCHYOFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-22-13-16(17(24)20-15-9-7-8-14(12-15)19(25)28-2)18(21-22)29(26,27)23-10-5-3-4-6-11-23/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,20,24).
What are the key properties of methyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate?
methyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate has a molecular weight of 420.49 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(azepan-1-ylsulfonyl)-1-methylpyrazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 53142997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).