[(2S)-1-methylpyrrolidin-2-yl]-[4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]methanone

C20H31N5O2 — CID 155496109

IUPAC[(2S)-1-methylpyrrolidin-2-yl]-[4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]methanone
SMILESCN1CCC[C@H]1C(=O)N1CCC(C2CCN(C(=O)c3cn[nH]c3)CC2)CC1
InChIInChI=1S/C20H31N5O2/c1-23-8-2-3-18(23)20(27)25-11-6-16(7-12-25)15-4-9-24(10-5-15)19(26)17-13-21-22-14-17/h13-16,18H,2-12H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyAAIXXJUHVZTPBT-SFHVURJKSA-N
MW373.50 g/mol
LogP1.59
Rot. Bonds3

About [(2S)-1-methylpyrrolidin-2-yl]-[4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]methanone

[(2S)-1-methylpyrrolidin-2-yl]-[4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]methanone (PubChem CID 155496109) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]-[4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]-[4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]methanone
PubChem CID155496109
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]-[4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]methanone
SMILESCN1CCC[C@H]1C(=O)N1CCC(C2CCN(C(=O)c3cn[nH]c3)CC2)CC1
InChIInChI=1S/C20H31N5O2/c1-23-8-2-3-18(23)20(27)25-11-6-16(7-12-25)15-4-9-24(10-5-15)19(26)17-13-21-22-14-17/h13-16,18H,2-12H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyAAIXXJUHVZTPBT-SFHVURJKSA-N
XLogP1.59
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]-[4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]-[4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]methanone (CID 155496109) is [(2S)-1-methylpyrrolidin-2-yl]-[4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]-[4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]-[4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]methanone is CN1CCC[C@H]1C(=O)N1CCC(C2CCN(C(=O)c3cn[nH]c3)CC2)CC1.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]-[4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is AAIXXJUHVZTPBT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-23-8-2-3-18(23)20(27)25-11-6-16(7-12-25)15-4-9-24(10-5-15)19(26)17-13-21-22-14-17/h13-16,18H,2-12H2,1H3,(H,21,22)/t18-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]-[4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]methanone?
[(2S)-1-methylpyrrolidin-2-yl]-[4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 373.50 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-2-yl]-[4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 155496109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).