(3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C11H19ClN4 — CID 120660803

IUPAC(3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.Cn1cc(CN2C[C@H]3CNC[C@H]3C2)cn1
InChIInChI=1S/C11H18N4.ClH/c1-14-5-9(2-13-14)6-15-7-10-3-12-4-11(10)8-15;/h2,5,10-12H,3-4,6-8H2,1H3;1H/t10-,11+;
InChIKeyCKPJJIKHGYSXRV-NJJJQDLFSA-N
MW242.75 g/mol
LogP0.49
Rot. Bonds2

About (3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120660803) has the molecular formula C11H19ClN4 and a molecular weight of 242.75 g/mol. Its IUPAC name is (3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120660803
Molecular FormulaC11H19ClN4
Molecular Weight242.75 g/mol
Exact Mass242.13
IUPAC Name(3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.Cn1cc(CN2C[C@H]3CNC[C@H]3C2)cn1
InChIInChI=1S/C11H18N4.ClH/c1-14-5-9(2-13-14)6-15-7-10-3-12-4-11(10)8-15;/h2,5,10-12H,3-4,6-8H2,1H3;1H/t10-,11+;
InChIKeyCKPJJIKHGYSXRV-NJJJQDLFSA-N
XLogP0.49
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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Related Compounds

1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-ol
CID 63282120
(3aR,6aS)-5-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120846045
5-(1H-pyrazol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 130165446
(3S)-3-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 103885638
3-chloro-5-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 131002547
2-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]acetic acid
CID 64616119
(3aR,6aS)-5-[(5-fluoro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660916
(3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660835
4-methyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63722146
(3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042242
4-bromo-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 80680049
3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 64834001

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120660803) is (3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cl.Cn1cc(CN2C[C@H]3CNC[C@H]3C2)cn1.
What is the InChIKey of (3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is CKPJJIKHGYSXRV-NJJJQDLFSA-N. The full InChI is InChI=1S/C11H18N4.ClH/c1-14-5-9(2-13-14)6-15-7-10-3-12-4-11(10)8-15;/h2,5,10-12H,3-4,6-8H2,1H3;1H/t10-,11+;.
What are the key properties of (3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 242.75 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120660803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).