1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone

C22H27N3O3 — CID 161252985

IUPAC1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(C(=O)N2C[C@H]3CC(OCc4cccc(C)c4)C[C@H]3C2)cc1C
InChIInChI=1S/C22H27N3O3/c1-14-5-4-6-17(7-14)13-28-20-8-18-11-24(12-19(18)9-20)22(27)25-10-15(2)21(23-25)16(3)26/h4-7,10,18-20H,8-9,11-13H2,1-3H3/t18-,19+,20?
InChIKeyJETAQDHTKVYECK-YOFSQIOKSA-N
MW381.48 g/mol
LogP3.60
Rot. Bonds4

About 1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone

1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone (PubChem CID 161252985) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone
PubChem CID161252985
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(C(=O)N2C[C@H]3CC(OCc4cccc(C)c4)C[C@H]3C2)cc1C
InChIInChI=1S/C22H27N3O3/c1-14-5-4-6-17(7-14)13-28-20-8-18-11-24(12-19(18)9-20)22(27)25-10-15(2)21(23-25)16(3)26/h4-7,10,18-20H,8-9,11-13H2,1-3H3/t18-,19+,20?
InChIKeyJETAQDHTKVYECK-YOFSQIOKSA-N
XLogP3.60
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone with MolForge

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Related Compounds

[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-2-pyridinyl)methanone
CID 110126598
1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 175896749
1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone
CID 158744640
cis-(1R,3S)-3-[(3-methylphenyl)methoxy]cyclohexan-1-ol
CID 141095179
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one
CID 122540039
4-[(3-methylphenyl)methoxy]cyclohexan-1-amine
CID 62807401
4-[(3-methylphenyl)methoxy]piperidine;hydrochloride
CID 45075442
N-[4-[(3-methylphenyl)methoxy]cyclohexylidene]hydroxylamine
CID 113414232
[(3aR,6aS)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 110126494
1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 142482754
(3R)-3-[(3-methylphenyl)methoxy]pyrrolidine
CID 26191874
[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-aminoethoxy)phenyl]methanone
CID 155984245

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone (CID 161252985) is 1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone is CC(=O)c1nn(C(=O)N2C[C@H]3CC(OCc4cccc(C)c4)C[C@H]3C2)cc1C.
What is the InChIKey of 1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone?
The InChIKey is JETAQDHTKVYECK-YOFSQIOKSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14-5-4-6-17(7-14)13-28-20-8-18-11-24(12-19(18)9-20)22(27)25-10-15(2)21(23-25)16(3)26/h4-7,10,18-20H,8-9,11-13H2,1-3H3/t18-,19+,20?.
What are the key properties of 1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone?
1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone has a molecular weight of 381.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3aS,6aR)-5-[(3-methylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazol-3-yl]ethanone is sourced from PubChem (CID 161252985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).