ethyl 4-(1H-indazol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate

C16H17N3O4S — CID 177323235

IUPACethyl 4-(1H-indazol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)c2ccc3[nH]ncc3c2)c(C)n1C
InChIInChI=1S/C16H17N3O4S/c1-4-23-16(20)14-8-15(10(2)19(14)3)24(21,22)12-5-6-13-11(7-12)9-17-18-13/h5-9H,4H2,1-3H3,(H,17,18)
InChIKeyYUVCQAPWIZWWIN-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.22
Rot. Bonds4

About ethyl 4-(1H-indazol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate

ethyl 4-(1H-indazol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate (PubChem CID 177323235) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is ethyl 4-(1H-indazol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1H-indazol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
PubChem CID177323235
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Nameethyl 4-(1H-indazol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)c2ccc3[nH]ncc3c2)c(C)n1C
InChIInChI=1S/C16H17N3O4S/c1-4-23-16(20)14-8-15(10(2)19(14)3)24(21,22)12-5-6-13-11(7-12)9-17-18-13/h5-9H,4H2,1-3H3,(H,17,18)
InChIKeyYUVCQAPWIZWWIN-UHFFFAOYSA-N
XLogP2.22
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-indazol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(1H-indazol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate (CID 177323235) is ethyl 4-(1H-indazol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(1H-indazol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(1H-indazol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)c2ccc3[nH]ncc3c2)c(C)n1C.
What is the InChIKey of ethyl 4-(1H-indazol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is YUVCQAPWIZWWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-4-23-16(20)14-8-15(10(2)19(14)3)24(21,22)12-5-6-13-11(7-12)9-17-18-13/h5-9H,4H2,1-3H3,(H,17,18).
What are the key properties of ethyl 4-(1H-indazol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
ethyl 4-(1H-indazol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 347.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-indazol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 177323235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).