methyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate

C17H16N4O4S — CID 172616372

IUPACmethyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cc2ccn(-c3ccncc3)n2)c(N)c1
InChIInChI=1S/C17H16N4O4S/c1-25-17(22)12-2-3-16(15(18)10-12)26(23,24)11-13-6-9-21(20-13)14-4-7-19-8-5-14/h2-10H,11,18H2,1H3
InChIKeyNBSFHCUFOPAZLR-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.61
Rot. Bonds5

About methyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate

methyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate (PubChem CID 172616372) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is methyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate
PubChem CID172616372
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Namemethyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cc2ccn(-c3ccncc3)n2)c(N)c1
InChIInChI=1S/C17H16N4O4S/c1-25-17(22)12-2-3-16(15(18)10-12)26(23,24)11-13-6-9-21(20-13)14-4-7-19-8-5-14/h2-10H,11,18H2,1H3
InChIKeyNBSFHCUFOPAZLR-UHFFFAOYSA-N
XLogP1.61
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate
CID 172616296
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
methyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate
CID 172616104
methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate
CID 61111198
methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate
CID 84617522
methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate
CID 61444348
methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
CID 61113088
methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate
CID 61115645
5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline
CID 81192733
methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
CID 93081321
methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate
CID 106165680
methyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate
CID 116786194

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate?
The IUPAC name of methyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate (CID 172616372) is methyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate?
The canonical SMILES for methyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)Cc2ccn(-c3ccncc3)n2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate?
The InChIKey is NBSFHCUFOPAZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-25-17(22)12-2-3-16(15(18)10-12)26(23,24)11-13-6-9-21(20-13)14-4-7-19-8-5-14/h2-10H,11,18H2,1H3.
What are the key properties of methyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate?
methyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate has a molecular weight of 372.41 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate is sourced from PubChem (CID 172616372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).