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5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C18H20N6O2S — CID 166265207

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1csc(CN(Cc2cc(=O)n3[nH]cc(C#N)c3n2)CC2CCCO2)n1
InChIInChI=1S/C18H20N6O2S/c1-12-11-27-16(21-12)10-23(9-15-3-2-4-26-15)8-14-5-17(25)24-18(22-14)13(6-19)7-20-24/h5,7,11,15,20H,2-4,8-10H2,1H3
InChIKeyURBOKGOWVGRXEJ-UHFFFAOYSA-N
MW384.47 g/mol
LogP1.84
Rot. Bonds6

About 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 166265207) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID166265207
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1csc(CN(Cc2cc(=O)n3[nH]cc(C#N)c3n2)CC2CCCO2)n1
InChIInChI=1S/C18H20N6O2S/c1-12-11-27-16(21-12)10-23(9-15-3-2-4-26-15)8-14-5-17(25)24-18(22-14)13(6-19)7-20-24/h5,7,11,15,20H,2-4,8-10H2,1H3
InChIKeyURBOKGOWVGRXEJ-UHFFFAOYSA-N
XLogP1.84
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 166265207) is 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1csc(CN(Cc2cc(=O)n3[nH]cc(C#N)c3n2)CC2CCCO2)n1.
What is the InChIKey of 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is URBOKGOWVGRXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-12-11-27-16(21-12)10-23(9-15-3-2-4-26-15)8-14-5-17(25)24-18(22-14)13(6-19)7-20-24/h5,7,11,15,20H,2-4,8-10H2,1H3.
What are the key properties of 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 384.47 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 166265207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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