ethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate

C15H19N3O7S2 — CID 10526009

IUPACethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(OC)cc2)c1N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C15H19N3O7S2/c1-5-25-15(19)13-10-16-17(11-6-8-12(24-2)9-7-11)14(13)18(26(3,20)21)27(4,22)23/h6-10H,5H2,1-4H3
InChIKeyNKJQYLQQLNZQHK-UHFFFAOYSA-N
MW417.47 g/mol
LogP0.78
Rot. Bonds7

About ethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate

ethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate (PubChem CID 10526009) has the molecular formula C15H19N3O7S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is ethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate
PubChem CID10526009
Molecular FormulaC15H19N3O7S2
Molecular Weight417.47 g/mol
Exact Mass417.07
IUPAC Nameethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(OC)cc2)c1N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C15H19N3O7S2/c1-5-25-15(19)13-10-16-17(11-6-8-12(24-2)9-7-11)14(13)18(26(3,20)21)27(4,22)23/h6-10H,5H2,1-4H3
InChIKeyNKJQYLQQLNZQHK-UHFFFAOYSA-N
XLogP0.78
TPSA124.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate (CID 10526009) is ethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(OC)cc2)c1N(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of ethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate?
The InChIKey is NKJQYLQQLNZQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O7S2/c1-5-25-15(19)13-10-16-17(11-6-8-12(24-2)9-7-11)14(13)18(26(3,20)21)27(4,22)23/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate?
ethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate has a molecular weight of 417.47 g/mol, XLogP of 0.78, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 10526009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).