3-bromo-N-[(E)-(4-methyloxolan-2-ylidene)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide

C15H17BrN4O2S — CID 166880533

IUPAC3-bromo-N-[(E)-(4-methyloxolan-2-ylidene)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide
SMILESCSCn1nc(Br)c2cnc(C(=O)N/C=C3\CC(C)CO3)cc21
InChIInChI=1S/C15H17BrN4O2S/c1-9-3-10(22-7-9)5-18-15(21)12-4-13-11(6-17-12)14(16)19-20(13)8-23-2/h4-6,9H,3,7-8H2,1-2H3,(H,18,21)/b10-5+
InChIKeyDWFLIVPGKSONFI-BJMVGYQFSA-N
MW397.30 g/mol
LogP3.14
Rot. Bonds4

About 3-bromo-N-[(E)-(4-methyloxolan-2-ylidene)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide

3-bromo-N-[(E)-(4-methyloxolan-2-ylidene)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide (PubChem CID 166880533) has the molecular formula C15H17BrN4O2S and a molecular weight of 397.30 g/mol. Its IUPAC name is 3-bromo-N-[(E)-(4-methyloxolan-2-ylidene)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-(4-methyloxolan-2-ylidene)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide
PubChem CID166880533
Molecular FormulaC15H17BrN4O2S
Molecular Weight397.30 g/mol
Exact Mass396.03
IUPAC Name3-bromo-N-[(E)-(4-methyloxolan-2-ylidene)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide
SMILESCSCn1nc(Br)c2cnc(C(=O)N/C=C3\CC(C)CO3)cc21
InChIInChI=1S/C15H17BrN4O2S/c1-9-3-10(22-7-9)5-18-15(21)12-4-13-11(6-17-12)14(16)19-20(13)8-23-2/h4-6,9H,3,7-8H2,1-2H3,(H,18,21)/b10-5+
InChIKeyDWFLIVPGKSONFI-BJMVGYQFSA-N
XLogP3.14
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-(4-methyloxolan-2-ylidene)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide?
The IUPAC name of 3-bromo-N-[(E)-(4-methyloxolan-2-ylidene)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide (CID 166880533) is 3-bromo-N-[(E)-(4-methyloxolan-2-ylidene)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide.
What is the SMILES notation for 3-bromo-N-[(E)-(4-methyloxolan-2-ylidene)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide?
The canonical SMILES for 3-bromo-N-[(E)-(4-methyloxolan-2-ylidene)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide is CSCn1nc(Br)c2cnc(C(=O)N/C=C3\CC(C)CO3)cc21.
What is the InChIKey of 3-bromo-N-[(E)-(4-methyloxolan-2-ylidene)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide?
The InChIKey is DWFLIVPGKSONFI-BJMVGYQFSA-N. The full InChI is InChI=1S/C15H17BrN4O2S/c1-9-3-10(22-7-9)5-18-15(21)12-4-13-11(6-17-12)14(16)19-20(13)8-23-2/h4-6,9H,3,7-8H2,1-2H3,(H,18,21)/b10-5+.
What are the key properties of 3-bromo-N-[(E)-(4-methyloxolan-2-ylidene)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide?
3-bromo-N-[(E)-(4-methyloxolan-2-ylidene)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide has a molecular weight of 397.30 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-(4-methyloxolan-2-ylidene)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide is sourced from PubChem (CID 166880533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).