methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate

C13H13ClN2O5S — CID 167348254

IUPACmethyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)nn1Cc1ccc(OC)cc1
InChIInChI=1S/C13H13ClN2O5S/c1-20-10-5-3-9(4-6-10)8-16-11(13(17)21-2)7-12(15-16)22(14,18)19/h3-7H,8H2,1-2H3
InChIKeyFPKHHWLYXZHAHU-UHFFFAOYSA-N
MW344.78 g/mol
LogP1.65
Rot. Bonds5

About methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate

methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate (PubChem CID 167348254) has the molecular formula C13H13ClN2O5S and a molecular weight of 344.78 g/mol. Its IUPAC name is methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate
PubChem CID167348254
Molecular FormulaC13H13ClN2O5S
Molecular Weight344.78 g/mol
Exact Mass344.02
IUPAC Namemethyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)nn1Cc1ccc(OC)cc1
InChIInChI=1S/C13H13ClN2O5S/c1-20-10-5-3-9(4-6-10)8-16-11(13(17)21-2)7-12(15-16)22(14,18)19/h3-7H,8H2,1-2H3
InChIKeyFPKHHWLYXZHAHU-UHFFFAOYSA-N
XLogP1.65
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate
CID 11257354
methyl 6-chloro-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylate
CID 171648200
1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306829
acetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide
CID 175014218
methyl 3-bromo-1-[(4-methoxyphenyl)methyl]indazole-6-carboxylate
CID 175654005
methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
CID 145427559
dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate
CID 91103764
methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422677
methyl 1-[(4-methoxyphenyl)methyl]indazole-5-carboxylate
CID 58244225
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate
CID 169191319
3-[[3-[[3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
CID 25241935

Frequently Asked Questions

What is the IUPAC name of methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate?
The IUPAC name of methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate (CID 167348254) is methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate is COC(=O)c1cc(S(=O)(=O)Cl)nn1Cc1ccc(OC)cc1.
What is the InChIKey of methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate?
The InChIKey is FPKHHWLYXZHAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5S/c1-20-10-5-3-9(4-6-10)8-16-11(13(17)21-2)7-12(15-16)22(14,18)19/h3-7H,8H2,1-2H3.
What are the key properties of methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate?
methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate has a molecular weight of 344.78 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 167348254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).