ethyl 1,5-dimethyl-4-[(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)sulfonyl]pyrrole-2-carboxylate

C16H22N4O4S — CID 177323626

IUPACethyl 1,5-dimethyl-4-[(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)sulfonyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2Cc3cn[nH]c3C(C)C2)c(C)n1C
InChIInChI=1S/C16H22N4O4S/c1-5-24-16(21)13-6-14(11(3)19(13)4)25(22,23)20-8-10(2)15-12(9-20)7-17-18-15/h6-7,10H,5,8-9H2,1-4H3,(H,17,18)
InChIKeyVRSNKFACACMERR-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.54
Rot. Bonds4

About ethyl 1,5-dimethyl-4-[(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)sulfonyl]pyrrole-2-carboxylate

ethyl 1,5-dimethyl-4-[(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)sulfonyl]pyrrole-2-carboxylate (PubChem CID 177323626) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is ethyl 1,5-dimethyl-4-[(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)sulfonyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-dimethyl-4-[(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)sulfonyl]pyrrole-2-carboxylate
PubChem CID177323626
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Nameethyl 1,5-dimethyl-4-[(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)sulfonyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2Cc3cn[nH]c3C(C)C2)c(C)n1C
InChIInChI=1S/C16H22N4O4S/c1-5-24-16(21)13-6-14(11(3)19(13)4)25(22,23)20-8-10(2)15-12(9-20)7-17-18-15/h6-7,10H,5,8-9H2,1-4H3,(H,17,18)
InChIKeyVRSNKFACACMERR-UHFFFAOYSA-N
XLogP1.54
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-dimethyl-4-[(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)sulfonyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,5-dimethyl-4-[(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)sulfonyl]pyrrole-2-carboxylate (CID 177323626) is ethyl 1,5-dimethyl-4-[(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)sulfonyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,5-dimethyl-4-[(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)sulfonyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,5-dimethyl-4-[(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)sulfonyl]pyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2Cc3cn[nH]c3C(C)C2)c(C)n1C.
What is the InChIKey of ethyl 1,5-dimethyl-4-[(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)sulfonyl]pyrrole-2-carboxylate?
The InChIKey is VRSNKFACACMERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-5-24-16(21)13-6-14(11(3)19(13)4)25(22,23)20-8-10(2)15-12(9-20)7-17-18-15/h6-7,10H,5,8-9H2,1-4H3,(H,17,18).
What are the key properties of ethyl 1,5-dimethyl-4-[(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)sulfonyl]pyrrole-2-carboxylate?
ethyl 1,5-dimethyl-4-[(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)sulfonyl]pyrrole-2-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5-dimethyl-4-[(7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)sulfonyl]pyrrole-2-carboxylate is sourced from PubChem (CID 177323626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).