(1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

C17H21N5O3 — CID 56709865

IUPAC(1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCN1C[C@@H]2CC[C@H](CC1=O)N2C(=O)c1cnn2cc(CCO)cnc12
InChIInChI=1S/C17H21N5O3/c1-20-10-13-3-2-12(6-15(20)24)22(13)17(25)14-8-19-21-9-11(4-5-23)7-18-16(14)21/h7-9,12-13,23H,2-6,10H2,1H3/t12-,13+/m1/s1
InChIKeyXFVHDPIFQSYKSK-OLZOCXBDSA-N
MW343.39 g/mol
LogP0.10
Rot. Bonds3

About (1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 56709865) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is (1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID56709865
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name(1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCN1C[C@@H]2CC[C@H](CC1=O)N2C(=O)c1cnn2cc(CCO)cnc12
InChIInChI=1S/C17H21N5O3/c1-20-10-13-3-2-12(6-15(20)24)22(13)17(25)14-8-19-21-9-11(4-5-23)7-18-16(14)21/h7-9,12-13,23H,2-6,10H2,1H3/t12-,13+/m1/s1
InChIKeyXFVHDPIFQSYKSK-OLZOCXBDSA-N
XLogP0.10
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 56709865) is (1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one is CN1C[C@@H]2CC[C@H](CC1=O)N2C(=O)c1cnn2cc(CCO)cnc12.
What is the InChIKey of (1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is XFVHDPIFQSYKSK-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-20-10-13-3-2-12(6-15(20)24)22(13)17(25)14-8-19-21-9-11(4-5-23)7-18-16(14)21/h7-9,12-13,23H,2-6,10H2,1H3/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 343.39 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 56709865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).