N,N-dimethyl-3-[4-[1-(2H-tetrazol-5-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]phenyl]sulfanylpropan-1-amine

C19H22N8S — CID 139646830

IUPACN,N-dimethyl-3-[4-[1-(2H-tetrazol-5-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]phenyl]sulfanylpropan-1-amine
SMILESCN(C)CCCSc1ccc(-c2nn(Cc3nn[nH]n3)c3ncccc23)cc1
InChIInChI=1S/C19H22N8S/c1-26(2)11-4-12-28-15-8-6-14(7-9-15)18-16-5-3-10-20-19(16)27(23-18)13-17-21-24-25-22-17/h3,5-10H,4,11-13H2,1-2H3,(H,21,22,24,25)
InChIKeyYDTHECMFOZIJSA-UHFFFAOYSA-N
MW394.51 g/mol
LogP2.70
Rot. Bonds8

About N,N-dimethyl-3-[4-[1-(2H-tetrazol-5-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]phenyl]sulfanylpropan-1-amine

N,N-dimethyl-3-[4-[1-(2H-tetrazol-5-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]phenyl]sulfanylpropan-1-amine (PubChem CID 139646830) has the molecular formula C19H22N8S and a molecular weight of 394.51 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[1-(2H-tetrazol-5-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]phenyl]sulfanylpropan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[1-(2H-tetrazol-5-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]phenyl]sulfanylpropan-1-amine
PubChem CID139646830
Molecular FormulaC19H22N8S
Molecular Weight394.51 g/mol
Exact Mass394.17
IUPAC NameN,N-dimethyl-3-[4-[1-(2H-tetrazol-5-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]phenyl]sulfanylpropan-1-amine
SMILESCN(C)CCCSc1ccc(-c2nn(Cc3nn[nH]n3)c3ncccc23)cc1
InChIInChI=1S/C19H22N8S/c1-26(2)11-4-12-28-15-8-6-14(7-9-15)18-16-5-3-10-20-19(16)27(23-18)13-17-21-24-25-22-17/h3,5-10H,4,11-13H2,1-2H3,(H,21,22,24,25)
InChIKeyYDTHECMFOZIJSA-UHFFFAOYSA-N
XLogP2.70
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[1-(2H-tetrazol-5-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]phenyl]sulfanylpropan-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-[1-(2H-tetrazol-5-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]phenyl]sulfanylpropan-1-amine (CID 139646830) is N,N-dimethyl-3-[4-[1-(2H-tetrazol-5-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]phenyl]sulfanylpropan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-[1-(2H-tetrazol-5-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]phenyl]sulfanylpropan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-[1-(2H-tetrazol-5-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]phenyl]sulfanylpropan-1-amine is CN(C)CCCSc1ccc(-c2nn(Cc3nn[nH]n3)c3ncccc23)cc1.
What is the InChIKey of N,N-dimethyl-3-[4-[1-(2H-tetrazol-5-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]phenyl]sulfanylpropan-1-amine?
The InChIKey is YDTHECMFOZIJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8S/c1-26(2)11-4-12-28-15-8-6-14(7-9-15)18-16-5-3-10-20-19(16)27(23-18)13-17-21-24-25-22-17/h3,5-10H,4,11-13H2,1-2H3,(H,21,22,24,25).
What are the key properties of N,N-dimethyl-3-[4-[1-(2H-tetrazol-5-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]phenyl]sulfanylpropan-1-amine?
N,N-dimethyl-3-[4-[1-(2H-tetrazol-5-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]phenyl]sulfanylpropan-1-amine has a molecular weight of 394.51 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-[1-(2H-tetrazol-5-ylmethyl)pyrazolo[5,4-b]pyridin-3-yl]phenyl]sulfanylpropan-1-amine is sourced from PubChem (CID 139646830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).