[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone

C20H28N4O2 — CID 97187338

IUPAC[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone
SMILESCc1cc(C)n([C@H]2CCN(C(=O)C3CCN(Cc4ccco4)CC3)C2)n1
InChIInChI=1S/C20H28N4O2/c1-15-12-16(2)24(21-15)18-7-10-23(13-18)20(25)17-5-8-22(9-6-17)14-19-4-3-11-26-19/h3-4,11-12,17-18H,5-10,13-14H2,1-2H3/t18-/m0/s1
InChIKeyJASHBNADGROQIK-SFHVURJKSA-N
MW356.47 g/mol
LogP2.78
Rot. Bonds4

About [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone

[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone (PubChem CID 97187338) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone
PubChem CID97187338
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone
SMILESCc1cc(C)n([C@H]2CCN(C(=O)C3CCN(Cc4ccco4)CC3)C2)n1
InChIInChI=1S/C20H28N4O2/c1-15-12-16(2)24(21-15)18-7-10-23(13-18)20(25)17-5-8-22(9-6-17)14-19-4-3-11-26-19/h3-4,11-12,17-18H,5-10,13-14H2,1-2H3/t18-/m0/s1
InChIKeyJASHBNADGROQIK-SFHVURJKSA-N
XLogP2.78
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone
CID 72840432
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone
CID 97147422
[1-(furan-2-ylmethyl)piperidin-4-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56915482
2-[4-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]piperidin-1-yl]acetamide
CID 70765400
[4-(furan-2-ylmethyl)piperazin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
CID 74248102
[1-(furan-2-ylmethyl)piperidin-4-yl]-[(2R)-2-phenylmorpholin-4-yl]methanone
CID 97201180
2-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 124753304
[1-(furan-2-ylmethyl)piperidin-4-yl]-[3-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 70758520
(7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
CID 97459480
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
CID 70761131
N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 91775679
[1-(furan-2-ylmethyl)piperidin-4-yl]-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 133120871

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone?
The IUPAC name of [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone (CID 97187338) is [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone?
The canonical SMILES for [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone is Cc1cc(C)n([C@H]2CCN(C(=O)C3CCN(Cc4ccco4)CC3)C2)n1.
What is the InChIKey of [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone?
The InChIKey is JASHBNADGROQIK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15-12-16(2)24(21-15)18-7-10-23(13-18)20(25)17-5-8-22(9-6-17)14-19-4-3-11-26-19/h3-4,11-12,17-18H,5-10,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone?
[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone has a molecular weight of 356.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 97187338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).