1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C14H22N4O — CID 70782329

IUPAC1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCN1CC[C@H]2CN(C(=O)CCCc3cn[nH]c3)C[C@H]21
InChIInChI=1S/C14H22N4O/c1-17-6-5-12-9-18(10-13(12)17)14(19)4-2-3-11-7-15-16-8-11/h7-8,12-13H,2-6,9-10H2,1H3,(H,15,16)/t12-,13+/m0/s1
InChIKeyFIHKHHVNFCZBGF-QWHCGFSZSA-N
MW262.36 g/mol
LogP0.89
Rot. Bonds4

About 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 70782329) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID70782329
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCN1CC[C@H]2CN(C(=O)CCCc3cn[nH]c3)C[C@H]21
InChIInChI=1S/C14H22N4O/c1-17-6-5-12-9-18(10-13(12)17)14(19)4-2-3-11-7-15-16-8-11/h7-8,12-13H,2-6,9-10H2,1H3,(H,15,16)/t12-,13+/m0/s1
InChIKeyFIHKHHVNFCZBGF-QWHCGFSZSA-N
XLogP0.89
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one with MolForge

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Related Compounds

N,N-dimethyl-1-[4-(1H-pyrazol-4-yl)butanoyl]-4-azepanamine
CID 56908749
(3R*,4S*)-4-cyclopropyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-amine
CID 72849771
1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72851912
N-[(3R*,4S*)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide
CID 72866841
(1S*,6R*)-9-[4-(1H-pyrazol-4-yl)butanoyl]-3,9-diazabicyclo[4.2.1]nonane
CID 74243011
4-(1H-Pyrazol-4-YL)-N-{2-[(2S)-pyrrolidin-2-YL]ethyl}butanamide
CID 74247815
rac-(1S,5S)-9-methyl-3-[3-(1H-pyrazol-4-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decane
CID 124214062
rac-(1S,5S)-9-methyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,9-diazabicyclo[3.3.2]decane
CID 131898810
(3aS,6aS)-4-[2-(1H-pyrazol-4-yl)ethyl]-1-(4,4,4-trifluorobutanoyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 145938091
N-[(1R,3R)-3-aminocyclopentyl]-4-(1H-pyrazol-4-yl)butanamide
CID 56739445
1-ethyl-3-methyl-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazin-2-one
CID 56750732
4-(Cyclopropylmethyl)-3-isopropyl-1-[4-(1H-pyrazol-4-YL)butanoyl]-1,4-diazepan-5-one
CID 56881166

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 70782329) is 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one is CN1CC[C@H]2CN(C(=O)CCCc3cn[nH]c3)C[C@H]21.
What is the InChIKey of 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is FIHKHHVNFCZBGF-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H22N4O/c1-17-6-5-12-9-18(10-13(12)17)14(19)4-2-3-11-7-15-16-8-11/h7-8,12-13H,2-6,9-10H2,1H3,(H,15,16)/t12-,13+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 262.36 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 70782329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).