5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

C17H18N6O3 — CID 134789430

IUPAC5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCn1ccc(C(=O)N2CC3ON=C(C(=O)NCc4cccnc4)C3C2)n1
InChIInChI=1S/C17H18N6O3/c1-22-6-4-13(20-22)17(25)23-9-12-14(10-23)26-21-15(12)16(24)19-8-11-3-2-5-18-7-11/h2-7,12,14H,8-10H2,1H3,(H,19,24)
InChIKeyHDFIBGFURQJJHF-UHFFFAOYSA-N
MW354.37 g/mol
LogP-0.04
Rot. Bonds4

About 5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (PubChem CID 134789430) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
PubChem CID134789430
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCn1ccc(C(=O)N2CC3ON=C(C(=O)NCc4cccnc4)C3C2)n1
InChIInChI=1S/C17H18N6O3/c1-22-6-4-13(20-22)17(25)23-9-12-14(10-23)26-21-15(12)16(24)19-8-11-3-2-5-18-7-11/h2-7,12,14H,8-10H2,1H3,(H,19,24)
InChIKeyHDFIBGFURQJJHF-UHFFFAOYSA-N
XLogP-0.04
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3aR,6aS)-5-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
CID 131685967
(3aR,6aS)-5-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
CID 131686115
2-[(3S,3aS,6aS)-5-acetyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 97483084
1-methyl-3-N,5-N-bis(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide
CID 29097126
1-methyl-3-(pyridin-3-ylmethylcarbamoyl)pyrazole-4-carboxylic acid
CID 25248015
8-(1-methylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98896945
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone
CID 1219704
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
1-benzoyl-4-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42680157
5-(4-acetylpiperazine-1-carbonyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109104768
2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 1204787
(1-methylpyrazol-3-yl)-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]methanone
CID 133141638

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The IUPAC name of 5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (CID 134789430) is 5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for 5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The canonical SMILES for 5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is Cn1ccc(C(=O)N2CC3ON=C(C(=O)NCc4cccnc4)C3C2)n1.
What is the InChIKey of 5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The InChIKey is HDFIBGFURQJJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-22-6-4-13(20-22)17(25)23-9-12-14(10-23)26-21-15(12)16(24)19-8-11-3-2-5-18-7-11/h2-7,12,14H,8-10H2,1H3,(H,19,24).
What are the key properties of 5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide has a molecular weight of 354.37 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazole-3-carbonyl)-N-(pyridin-3-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 134789430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).