(3aS,6aR)-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

C15H21N3O3 — CID 162637928

IUPAC(3aS,6aR)-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESCc1nn(CCC(=O)N2C[C@@H]3COC(=O)[C@@H]3C2)c(C)c1C
InChIInChI=1S/C15H21N3O3/c1-9-10(2)16-18(11(9)3)5-4-14(19)17-6-12-8-21-15(20)13(12)7-17/h12-13H,4-8H2,1-3H3/t12-,13-/m1/s1
InChIKeyDSKCXNIPPUABDF-CHWSQXEVSA-N
MW291.35 g/mol
LogP0.83
Rot. Bonds3

About (3aS,6aR)-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

(3aS,6aR)-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (PubChem CID 162637928) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3aS,6aR)-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aR)-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
PubChem CID162637928
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(3aS,6aR)-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESCc1nn(CCC(=O)N2C[C@@H]3COC(=O)[C@@H]3C2)c(C)c1C
InChIInChI=1S/C15H21N3O3/c1-9-10(2)16-18(11(9)3)5-4-14(19)17-6-12-8-21-15(20)13(12)7-17/h12-13H,4-8H2,1-3H3/t12-,13-/m1/s1
InChIKeyDSKCXNIPPUABDF-CHWSQXEVSA-N
XLogP0.83
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 172670343
4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-5-one
CID 56895019
8a-ethyl-7-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146040402
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4768989
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 51389961
(3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 163309800
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 39891722
(3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 164690025
(5R)-7-(cyclopropylmethyl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97115790
2-methyl-4-[1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136664782
(1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155496219
5,6-dimethyl-2-[1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110214564

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aR)-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (CID 162637928) is (3aS,6aR)-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aR)-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aR)-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is Cc1nn(CCC(=O)N2C[C@@H]3COC(=O)[C@@H]3C2)c(C)c1C.
What is the InChIKey of (3aS,6aR)-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The InChIKey is DSKCXNIPPUABDF-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-9-10(2)16-18(11(9)3)5-4-14(19)17-6-12-8-21-15(20)13(12)7-17/h12-13H,4-8H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (3aS,6aR)-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
(3aS,6aR)-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one has a molecular weight of 291.35 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 162637928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).