2-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone

C17H22N6O2 — CID 124785823

IUPAC2-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(CO[C@H]1CN(c2ncccn2)Cc2ccnn2C1)N1CCCC1
InChIInChI=1S/C17H22N6O2/c24-16(21-8-1-2-9-21)13-25-15-11-22(17-18-5-3-6-19-17)10-14-4-7-20-23(14)12-15/h3-7,15H,1-2,8-13H2/t15-/m0/s1
InChIKeyKGMZVSKVYKYQIF-HNNXBMFYSA-N
MW342.40 g/mol
LogP0.70
Rot. Bonds4

About 2-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone

2-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone (PubChem CID 124785823) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
PubChem CID124785823
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name2-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(CO[C@H]1CN(c2ncccn2)Cc2ccnn2C1)N1CCCC1
InChIInChI=1S/C17H22N6O2/c24-16(21-8-1-2-9-21)13-25-15-11-22(17-18-5-3-6-19-17)10-14-4-7-20-23(14)12-15/h3-7,15H,1-2,8-13H2/t15-/m0/s1
InChIKeyKGMZVSKVYKYQIF-HNNXBMFYSA-N
XLogP0.70
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone (CID 124785823) is 2-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone is O=C(CO[C@H]1CN(c2ncccn2)Cc2ccnn2C1)N1CCCC1.
What is the InChIKey of 2-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is KGMZVSKVYKYQIF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N6O2/c24-16(21-8-1-2-9-21)13-25-15-11-22(17-18-5-3-6-19-17)10-14-4-7-20-23(14)12-15/h3-7,15H,1-2,8-13H2/t15-/m0/s1.
What are the key properties of 2-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
2-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 342.40 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 124785823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).