(9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C17H25N5 — CID 56893403

IUPAC(9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cc(N2CCCN3CCC[C@H]3C2)n2nc(C)c(C)c2n1
InChIInChI=1S/C17H25N5/c1-12-10-16(22-17(18-12)13(2)14(3)19-22)21-9-5-8-20-7-4-6-15(20)11-21/h10,15H,4-9,11H2,1-3H3/t15-/m0/s1
InChIKeyNMKPTXZZNFZPIW-HNNXBMFYSA-N
MW299.42 g/mol
LogP2.33
Rot. Bonds1

About (9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

(9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 56893403) has the molecular formula C17H25N5 and a molecular weight of 299.42 g/mol. Its IUPAC name is (9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID56893403
Molecular FormulaC17H25N5
Molecular Weight299.42 g/mol
Exact Mass299.21
IUPAC Name(9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cc(N2CCCN3CCC[C@H]3C2)n2nc(C)c(C)c2n1
InChIInChI=1S/C17H25N5/c1-12-10-16(22-17(18-12)13(2)14(3)19-22)21-9-5-8-20-7-4-6-15(20)11-21/h10,15H,4-9,11H2,1-3H3/t15-/m0/s1
InChIKeyNMKPTXZZNFZPIW-HNNXBMFYSA-N
XLogP2.33
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

N-[1-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]acetamide
CID 70753874
7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidine;dihydrochloride
CID 154894543
(3S)-N-ethyl-1-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-3-carboxamide
CID 95861950
N-[1-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanesulfonamide
CID 70710220
2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 113378870
(3R)-1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile
CID 95871825
1-(4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)piperidin-3-ol
CID 16667902
9-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-6-oxa-9-azaspiro[4.5]decane
CID 70719372
(3R)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile
CID 95896545
(3S)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 95868489
1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethylpyrrolidin-3-amine
CID 70778203
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 63155145

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 56893403) is (9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is Cc1cc(N2CCCN3CCC[C@H]3C2)n2nc(C)c(C)c2n1.
What is the InChIKey of (9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is NMKPTXZZNFZPIW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N5/c1-12-10-16(22-17(18-12)13(2)14(3)19-22)21-9-5-8-20-7-4-6-15(20)11-21/h10,15H,4-9,11H2,1-3H3/t15-/m0/s1.
What are the key properties of (9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
(9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 299.42 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 56893403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).