ethyl 5-chloro-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1-methylpyrrole-2-carboxylate

C14H17ClN4O4S — CID 177323571

IUPACethyl 5-chloro-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCn3nccc3C2)c(Cl)n1C
InChIInChI=1S/C14H17ClN4O4S/c1-3-23-14(20)11-8-12(13(15)17(11)2)24(21,22)18-6-7-19-10(9-18)4-5-16-19/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyIWHAPUGGPIPOLR-UHFFFAOYSA-N
MW372.83 g/mol
LogP1.26
Rot. Bonds4

About ethyl 5-chloro-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1-methylpyrrole-2-carboxylate

ethyl 5-chloro-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1-methylpyrrole-2-carboxylate (PubChem CID 177323571) has the molecular formula C14H17ClN4O4S and a molecular weight of 372.83 g/mol. Its IUPAC name is ethyl 5-chloro-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1-methylpyrrole-2-carboxylate
PubChem CID177323571
Molecular FormulaC14H17ClN4O4S
Molecular Weight372.83 g/mol
Exact Mass372.07
IUPAC Nameethyl 5-chloro-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCn3nccc3C2)c(Cl)n1C
InChIInChI=1S/C14H17ClN4O4S/c1-3-23-14(20)11-8-12(13(15)17(11)2)24(21,22)18-6-7-19-10(9-18)4-5-16-19/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyIWHAPUGGPIPOLR-UHFFFAOYSA-N
XLogP1.26
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1-methylpyrrole-2-carboxylate (CID 177323571) is ethyl 5-chloro-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCn3nccc3C2)c(Cl)n1C.
What is the InChIKey of ethyl 5-chloro-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is IWHAPUGGPIPOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O4S/c1-3-23-14(20)11-8-12(13(15)17(11)2)24(21,22)18-6-7-19-10(9-18)4-5-16-19/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 5-chloro-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1-methylpyrrole-2-carboxylate?
ethyl 5-chloro-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 372.83 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 177323571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).