5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide

C21H27N5O2 — CID 21076254

IUPAC5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(N)=O)cc1C(=O)N1CC2CN(CCCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C21H27N5O2/c1-24-19(10-18(23-24)20(22)27)21(28)26-13-16-11-25(12-17(16)14-26)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10,16-17H,5,8-9,11-14H2,1H3,(H2,22,27)/t16-,17?/m0/s1
InChIKeyITFHBUTWLZBDQC-BHWOMJMDSA-N
MW381.48 g/mol
LogP1.16
Rot. Bonds6

About 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide

5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide (PubChem CID 21076254) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide
PubChem CID21076254
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(N)=O)cc1C(=O)N1CC2CN(CCCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C21H27N5O2/c1-24-19(10-18(23-24)20(22)27)21(28)26-13-16-11-25(12-17(16)14-26)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10,16-17H,5,8-9,11-14H2,1H3,(H2,22,27)/t16-,17?/m0/s1
InChIKeyITFHBUTWLZBDQC-BHWOMJMDSA-N
XLogP1.16
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3,5-dimethylbenzamide
CID 173143290
(4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 68578742
2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-5-ethoxy-3-methylbenzamide
CID 173143161
2-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-bromobenzamide
CID 173143270
4-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-4-oxobutanamide
CID 173143227
2-[5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxy-N-carbamoylacetamide
CID 173143315
5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-2-pyridin-4-ylpyrimidine-4-carboxamide
CID 173143234
2-(4-acetylpiperazin-1-yl)-6-methyl-5-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidine-4-carboxamide
CID 173179980
4-[(3aS)-2-[3-(3-fluorophenyl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 173145203
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514
2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide
CID 173143233
(3R,4R)-4-(dimethylamino)-1-(3-phenylpropyl)pyrrolidin-3-ol
CID 133113656

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide (CID 21076254) is 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide is Cn1nc(C(N)=O)cc1C(=O)N1CC2CN(CCCc3ccccc3)C[C@H]2C1.
What is the InChIKey of 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is ITFHBUTWLZBDQC-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-24-19(10-18(23-24)20(22)27)21(28)26-13-16-11-25(12-17(16)14-26)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10,16-17H,5,8-9,11-14H2,1H3,(H2,22,27)/t16-,17?/m0/s1.
What are the key properties of 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide?
5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS)-2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 21076254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).