[(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone

C17H23N7O2 — CID 167866455

IUPAC[(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CC[C@@H]3CN(C(=O)c4n[nH]c(C)c4C)C[C@@H]3C2)n[nH]1
InChIInChI=1S/C17H23N7O2/c1-9-10(2)19-21-14(9)16(25)24-6-12-4-5-23(7-13(12)8-24)17(26)15-18-11(3)20-22-15/h12-13H,4-8H2,1-3H3,(H,19,21)(H,18,20,22)/t12-,13+/m1/s1
InChIKeyCNVOBSQTZBENIP-OLZOCXBDSA-N
MW357.42 g/mol
LogP0.69
Rot. Bonds2

About [(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone

[(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone (PubChem CID 167866455) has the molecular formula C17H23N7O2 and a molecular weight of 357.42 g/mol. Its IUPAC name is [(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone
PubChem CID167866455
Molecular FormulaC17H23N7O2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Name[(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CC[C@@H]3CN(C(=O)c4n[nH]c(C)c4C)C[C@@H]3C2)n[nH]1
InChIInChI=1S/C17H23N7O2/c1-9-10(2)19-21-14(9)16(25)24-6-12-4-5-23(7-13(12)8-24)17(26)15-18-11(3)20-22-15/h12-13H,4-8H2,1-3H3,(H,19,21)(H,18,20,22)/t12-,13+/m1/s1
InChIKeyCNVOBSQTZBENIP-OLZOCXBDSA-N
XLogP0.69
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-methoxypiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 102963897
4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one
CID 167830350
methyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate
CID 114009916
(4-amino-5-methyl-1H-pyrazol-3-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 62081954
(3,3-dimethylazetidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 130825736
[(3R)-3-aminopyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone
CID 115301643
(4-benzylpiperidin-1-yl)-(4,5-dimethyl-1H-pyrazol-3-yl)methanone
CID 110855772
[(3S)-3-aminopyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
CID 115302130
(3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 145336249
[(3R)-3-aminopyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
CID 115301600
[(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
CID 131690054
[3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone
CID 113360699

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone (CID 167866455) is [(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone is Cc1nc(C(=O)N2CC[C@@H]3CN(C(=O)c4n[nH]c(C)c4C)C[C@@H]3C2)n[nH]1.
What is the InChIKey of [(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone?
The InChIKey is CNVOBSQTZBENIP-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23N7O2/c1-9-10(2)19-21-14(9)16(25)24-6-12-4-5-23(7-13(12)8-24)17(26)15-18-11(3)20-22-15/h12-13H,4-8H2,1-3H3,(H,19,21)(H,18,20,22)/t12-,13+/m1/s1.
What are the key properties of [(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone?
[(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone has a molecular weight of 357.42 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4,5-dimethyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 167866455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).