(9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C15H25ClN4 — CID 56752186

IUPAC(9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCc1nn(C)c(Cl)c1CN1CCCN2CCC[C@H]2C1
InChIInChI=1S/C15H25ClN4/c1-3-14-13(15(16)18(2)17-14)11-19-7-5-9-20-8-4-6-12(20)10-19/h12H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyLNNMWFXGEJXUBH-LBPRGKRZSA-N
MW296.85 g/mol
LogP2.31
Rot. Bonds3

About (9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

(9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 56752186) has the molecular formula C15H25ClN4 and a molecular weight of 296.85 g/mol. Its IUPAC name is (9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID56752186
Molecular FormulaC15H25ClN4
Molecular Weight296.85 g/mol
Exact Mass296.18
IUPAC Name(9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCc1nn(C)c(Cl)c1CN1CCCN2CCC[C@H]2C1
InChIInChI=1S/C15H25ClN4/c1-3-14-13(15(16)18(2)17-14)11-19-7-5-9-20-8-4-6-12(20)10-19/h12H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyLNNMWFXGEJXUBH-LBPRGKRZSA-N
XLogP2.31
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.85
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 56752186) is (9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is CCc1nn(C)c(Cl)c1CN1CCCN2CCC[C@H]2C1.
What is the InChIKey of (9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is LNNMWFXGEJXUBH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25ClN4/c1-3-14-13(15(16)18(2)17-14)11-19-7-5-9-20-8-4-6-12(20)10-19/h12H,3-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
(9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 296.85 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 56752186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).