[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride

C16H18ClFN4O — CID 120658691

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
SMILESCl.O=C(c1cn[nH]c1-c1ccc(F)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H17FN4O.ClH/c17-13-3-1-10(2-4-13)15-14(7-19-20-15)16(22)21-8-11-5-18-6-12(11)9-21;/h1-4,7,11-12,18H,5-6,8-9H2,(H,19,20);1H/t11-,12+;
InChIKeyYNAMYMKUEPYRCG-IWKKHLOMSA-N
MW336.80 g/mol
LogP1.93
Rot. Bonds2

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride (PubChem CID 120658691) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
PubChem CID120658691
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
SMILESCl.O=C(c1cn[nH]c1-c1ccc(F)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H17FN4O.ClH/c17-13-3-1-10(2-4-13)15-14(7-19-20-15)16(22)21-8-11-5-18-6-12(11)9-21;/h1-4,7,11-12,18H,5-6,8-9H2,(H,19,20);1H/t11-,12+;
InChIKeyYNAMYMKUEPYRCG-IWKKHLOMSA-N
XLogP1.93
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride with MolForge

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 120658572
(4-aminopiperidin-1-yl)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
CID 119376653
(2S)-4-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 125118691
(4-amino-3,3-dimethylpiperidin-1-yl)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
CID 120815955
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-fluoro-2-methylphenyl)methanone
CID 66211217
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120659128
[(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 95584023
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromo-4-fluorophenyl)methanone
CID 114042340
5-(4-fluorophenyl)-N-methyl-N-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide
CID 119554451
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 124514443
N-[[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 51964813
(3-ethylazetidin-1-yl)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 167850096

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride (CID 120658691) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride is Cl.O=C(c1cn[nH]c1-c1ccc(F)cc1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride?
The InChIKey is YNAMYMKUEPYRCG-IWKKHLOMSA-N. The full InChI is InChI=1S/C16H17FN4O.ClH/c17-13-3-1-10(2-4-13)15-14(7-19-20-15)16(22)21-8-11-5-18-6-12(11)9-21;/h1-4,7,11-12,18H,5-6,8-9H2,(H,19,20);1H/t11-,12+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride has a molecular weight of 336.80 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120658691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).