2-ethyl-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]butan-1-one

C16H25N3O2 — CID 155881449

IUPAC2-ethyl-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC(c2n[nH]c3c2COCC3)C1
InChIInChI=1S/C16H25N3O2/c1-3-11(4-2)16(20)19-7-5-12(9-19)15-13-10-21-8-6-14(13)17-18-15/h11-12H,3-10H2,1-2H3,(H,17,18)
InChIKeyKGVBXZGKUZSZKO-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.23
Rot. Bonds4

About 2-ethyl-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]butan-1-one

2-ethyl-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 155881449) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-ethyl-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID155881449
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-ethyl-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC(c2n[nH]c3c2COCC3)C1
InChIInChI=1S/C16H25N3O2/c1-3-11(4-2)16(20)19-7-5-12(9-19)15-13-10-21-8-6-14(13)17-18-15/h11-12H,3-10H2,1-2H3,(H,17,18)
InChIKeyKGVBXZGKUZSZKO-UHFFFAOYSA-N
XLogP2.23
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone
CID 155881137
2-cyclopentyl-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone
CID 155881349
2-(4-methylphenyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone
CID 155880402
(1-methylpyrrol-2-yl)-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]methanone
CID 155881332
furan-2-yl-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]methanone
CID 155880389
cyclohexylmethyl 3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidine-1-carboxylate
CID 136573515
3-cyclohexyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
CID 169498714
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidin-1-yl]propan-1-one
CID 166409404
N-[5-[(3S)-1-(2-ethylbutanoyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzamide
CID 97343253
1-[(3R)-3-(2-cyclopropyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 51593709
(3S,8aR)-3-methyl-2-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337400
1-[3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 136671246

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]butan-1-one (CID 155881449) is 2-ethyl-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCC(c2n[nH]c3c2COCC3)C1.
What is the InChIKey of 2-ethyl-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is KGVBXZGKUZSZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-11(4-2)16(20)19-7-5-12(9-19)15-13-10-21-8-6-14(13)17-18-15/h11-12H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]butan-1-one?
2-ethyl-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 291.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 155881449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).