[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone

C17H21N3O3 — CID 70742379

IUPAC[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3C[C@H]4CCC[C@@]4(CO)C3)n[nH]2)o1
InChIInChI=1S/C17H21N3O3/c1-11-4-5-15(23-11)13-7-14(19-18-13)16(22)20-8-12-3-2-6-17(12,9-20)10-21/h4-5,7,12,21H,2-3,6,8-10H2,1H3,(H,18,19)/t12-,17+/m1/s1
InChIKeyALDVCPSJURHVFM-PXAZEXFGSA-N
MW315.37 g/mol
LogP2.21
Rot. Bonds3

About [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone

[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone (PubChem CID 70742379) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
PubChem CID70742379
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3C[C@H]4CCC[C@@]4(CO)C3)n[nH]2)o1
InChIInChI=1S/C17H21N3O3/c1-11-4-5-15(23-11)13-7-14(19-18-13)16(22)20-8-12-3-2-6-17(12,9-20)10-21/h4-5,7,12,21H,2-3,6,8-10H2,1H3,(H,18,19)/t12-,17+/m1/s1
InChIKeyALDVCPSJURHVFM-PXAZEXFGSA-N
XLogP2.21
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone with MolForge

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Related Compounds

[4-(methylamino)piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
CID 119563954
[2-(aminomethyl)pyrrolidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
CID 119634590
[4-(ethylaminomethyl)piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride
CID 119648286
[4-(1-aminoethyl)piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
CID 119520867
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
CID 119639342
[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 70757637
[4-(1-aminoethyl)piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride
CID 119520866
7-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 70719104
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
CID 120744184
[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 118780350
[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone
CID 70782218
7-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2-(2-morpholin-4-ylethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175643514

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone (CID 70742379) is [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone is Cc1ccc(-c2cc(C(=O)N3C[C@H]4CCC[C@@]4(CO)C3)n[nH]2)o1.
What is the InChIKey of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone?
The InChIKey is ALDVCPSJURHVFM-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-4-5-15(23-11)13-7-14(19-18-13)16(22)20-8-12-3-2-6-17(12,9-20)10-21/h4-5,7,12,21H,2-3,6,8-10H2,1H3,(H,18,19)/t12-,17+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone?
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone has a molecular weight of 315.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 70742379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).