(1S,6R)-3-methyl-9-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

C16H19N5O2 — CID 56704131

IUPAC(1S,6R)-3-methyl-9-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1c(C(=O)N2[C@@H]3CC[C@H]2CN(C)C(=O)C3)cnc2ccnn12
InChIInChI=1S/C16H19N5O2/c1-10-13(8-17-14-5-6-18-21(10)14)16(23)20-11-3-4-12(20)9-19(2)15(22)7-11/h5-6,8,11-12H,3-4,7,9H2,1-2H3/t11-,12+/m1/s1
InChIKeySFCGAVVREOTOPG-NEPJUHHUSA-N
MW313.36 g/mol
LogP0.87
Rot. Bonds1

About (1S,6R)-3-methyl-9-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-3-methyl-9-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 56704131) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (1S,6R)-3-methyl-9-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-3-methyl-9-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID56704131
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(1S,6R)-3-methyl-9-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1c(C(=O)N2[C@@H]3CC[C@H]2CN(C)C(=O)C3)cnc2ccnn12
InChIInChI=1S/C16H19N5O2/c1-10-13(8-17-14-5-6-18-21(10)14)16(23)20-11-3-4-12(20)9-19(2)15(22)7-11/h5-6,8,11-12H,3-4,7,9H2,1-2H3/t11-,12+/m1/s1
InChIKeySFCGAVVREOTOPG-NEPJUHHUSA-N
XLogP0.87
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-methyl-9-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-3-methyl-9-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 56704131) is (1S,6R)-3-methyl-9-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-3-methyl-9-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-3-methyl-9-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one is Cc1c(C(=O)N2[C@@H]3CC[C@H]2CN(C)C(=O)C3)cnc2ccnn12.
What is the InChIKey of (1S,6R)-3-methyl-9-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is SFCGAVVREOTOPG-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-10-13(8-17-14-5-6-18-21(10)14)16(23)20-11-3-4-12(20)9-19(2)15(22)7-11/h5-6,8,11-12H,3-4,7,9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-3-methyl-9-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-3-methyl-9-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 313.36 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-methyl-9-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 56704131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).