4-bromo-6-[(1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;deuterioethane;methane

C27H30Br2N6O3S2 — CID 167701877

IUPAC4-bromo-6-[(1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;deuterioethane;methane
SMILESC.N#Cc1cnn2cc(OCC3CS(=O)C3)cc(Br)c12.N#Cc1cnn2cc(OCC3CSC3)cc(Br)c12.[2H]CC
InChIInChI=1S/C12H10BrN3O2S.C12H10BrN3OS.C2H6.CH4/c13-11-1-10(18-5-8-6-19(17)7-8)4-16-12(11)9(2-14)3-15-16;13-11-1-10(17-5-8-6-18-7-8)4-16-12(11)9(2-14)3-15-16;1-2;/h1,3-4,8H,5-7H2;1,3-4,8H,5-7H2;1-2H3;1H4/i;;1D;
InChIKeyYMXOPKQCDJOKSR-XZVVQQHRSA-N
MW711.52 g/mol
LogP6.10
Rot. Bonds6

About 4-bromo-6-[(1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;deuterioethane;methane

4-bromo-6-[(1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;deuterioethane;methane (PubChem CID 167701877) has the molecular formula C27H30Br2N6O3S2 and a molecular weight of 711.52 g/mol. Its IUPAC name is 4-bromo-6-[(1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;deuterioethane;methane.

Molecular Properties

Compound Name4-bromo-6-[(1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;deuterioethane;methane
PubChem CID167701877
Molecular FormulaC27H30Br2N6O3S2
Molecular Weight711.52 g/mol
Exact Mass709.03
IUPAC Name4-bromo-6-[(1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;deuterioethane;methane
SMILESC.N#Cc1cnn2cc(OCC3CS(=O)C3)cc(Br)c12.N#Cc1cnn2cc(OCC3CSC3)cc(Br)c12.[2H]CC
InChIInChI=1S/C12H10BrN3O2S.C12H10BrN3OS.C2H6.CH4/c13-11-1-10(18-5-8-6-19(17)7-8)4-16-12(11)9(2-14)3-15-16;13-11-1-10(17-5-8-6-18-7-8)4-16-12(11)9(2-14)3-15-16;1-2;/h1,3-4,8H,5-7H2;1,3-4,8H,5-7H2;1-2H3;1H4/i;;1D;
InChIKeyYMXOPKQCDJOKSR-XZVVQQHRSA-N
XLogP6.10
TPSA117.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.52
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-[(1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;deuterioethane;methane?
The IUPAC name of 4-bromo-6-[(1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;deuterioethane;methane (CID 167701877) is 4-bromo-6-[(1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;deuterioethane;methane.
What is the SMILES notation for 4-bromo-6-[(1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;deuterioethane;methane?
The canonical SMILES for 4-bromo-6-[(1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;deuterioethane;methane is C.N#Cc1cnn2cc(OCC3CS(=O)C3)cc(Br)c12.N#Cc1cnn2cc(OCC3CSC3)cc(Br)c12.[2H]CC.
What is the InChIKey of 4-bromo-6-[(1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;deuterioethane;methane?
The InChIKey is YMXOPKQCDJOKSR-XZVVQQHRSA-N. The full InChI is InChI=1S/C12H10BrN3O2S.C12H10BrN3OS.C2H6.CH4/c13-11-1-10(18-5-8-6-19(17)7-8)4-16-12(11)9(2-14)3-15-16;13-11-1-10(17-5-8-6-18-7-8)4-16-12(11)9(2-14)3-15-16;1-2;/h1,3-4,8H,5-7H2;1,3-4,8H,5-7H2;1-2H3;1H4/i;;1D;.
What are the key properties of 4-bromo-6-[(1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;deuterioethane;methane?
4-bromo-6-[(1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;deuterioethane;methane has a molecular weight of 711.52 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-[(1-oxothietan-3-yl)methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(thietan-3-ylmethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;deuterioethane;methane is sourced from PubChem (CID 167701877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).