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

C11H18Cl2N4 — CID 120846045

IUPAC(3aR,6aS)-5-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.Cn1ncc(Cl)c1CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C11H17ClN4.ClH/c1-15-11(10(12)4-14-15)7-16-5-8-2-13-3-9(8)6-16;/h4,8-9,13H,2-3,5-7H2,1H3;1H/t8-,9+;
InChIKeyVURJEONKNRRLES-UFIFRZAQSA-N
MW277.20 g/mol
LogP1.15
Rot. Bonds2

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

(3aR,6aS)-5-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120846045) has the molecular formula C11H18Cl2N4 and a molecular weight of 277.20 g/mol. Its IUPAC name is (3aR,6aS)-5-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120846045
Molecular FormulaC11H18Cl2N4
Molecular Weight277.20 g/mol
Exact Mass276.09
IUPAC Name(3aR,6aS)-5-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.Cn1ncc(Cl)c1CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C11H17ClN4.ClH/c1-15-11(10(12)4-14-15)7-16-5-8-2-13-3-9(8)6-16;/h4,8-9,13H,2-3,5-7H2,1H3;1H/t8-,9+;
InChIKeyVURJEONKNRRLES-UFIFRZAQSA-N
XLogP1.15
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride
CID 120845647
ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate
CID 116632429
(3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660803
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-phenylpyrrolidin-3-amine
CID 166231151
N-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120842456
(3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042182
1-[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]piperidin-3-yl]piperazin-2-one
CID 120844531
(3aR,6aS)-5-[(5-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120661014
(3aR,6aS)-5-[(2-chlorothiophen-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120846052
5-[(2S)-4-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 129485896
5-[(3-fluoroazetidin-1-yl)methyl]-1,4-dimethylpyrazole
CID 130636634
(3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660835

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (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) is (3aR,6aS)-5-[(4-chloro-1-methylpyrazol-5-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-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cl.Cn1ncc(Cl)c1CN1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is VURJEONKNRRLES-UFIFRZAQSA-N. The full InChI is InChI=1S/C11H17ClN4.ClH/c1-15-11(10(12)4-14-15)7-16-5-8-2-13-3-9(8)6-16;/h4,8-9,13H,2-3,5-7H2,1H3;1H/t8-,9+;.
What are the key properties of (3aR,6aS)-5-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 277.20 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120846045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).