1-(2-methylpropyl)-4-[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]piperidine

C18H32N4 — CID 42596278

IUPAC1-(2-methylpropyl)-4-[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]piperidine
SMILESCc1cc(CN2CC[C@@H](C3CCN(CC(C)C)CC3)C2)n[nH]1
InChIInChI=1S/C18H32N4/c1-14(2)11-21-7-4-16(5-8-21)17-6-9-22(12-17)13-18-10-15(3)19-20-18/h10,14,16-17H,4-9,11-13H2,1-3H3,(H,19,20)/t17-/m1/s1
InChIKeyJAVMXIGHATZJIV-QGZVFWFLSA-N
MW304.48 g/mol
LogP2.91
Rot. Bonds5

About 1-(2-methylpropyl)-4-[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]piperidine

1-(2-methylpropyl)-4-[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]piperidine (PubChem CID 42596278) has the molecular formula C18H32N4 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]piperidine.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]piperidine
PubChem CID42596278
Molecular FormulaC18H32N4
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC Name1-(2-methylpropyl)-4-[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]piperidine
SMILESCc1cc(CN2CC[C@@H](C3CCN(CC(C)C)CC3)C2)n[nH]1
InChIInChI=1S/C18H32N4/c1-14(2)11-21-7-4-16(5-8-21)17-6-9-22(12-17)13-18-10-15(3)19-20-18/h10,14,16-17H,4-9,11-13H2,1-3H3,(H,19,20)/t17-/m1/s1
InChIKeyJAVMXIGHATZJIV-QGZVFWFLSA-N
XLogP2.91
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]piperidine?
The IUPAC name of 1-(2-methylpropyl)-4-[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]piperidine (CID 42596278) is 1-(2-methylpropyl)-4-[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]piperidine.
What is the SMILES notation for 1-(2-methylpropyl)-4-[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]piperidine?
The canonical SMILES for 1-(2-methylpropyl)-4-[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]piperidine is Cc1cc(CN2CC[C@@H](C3CCN(CC(C)C)CC3)C2)n[nH]1.
What is the InChIKey of 1-(2-methylpropyl)-4-[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]piperidine?
The InChIKey is JAVMXIGHATZJIV-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H32N4/c1-14(2)11-21-7-4-16(5-8-21)17-6-9-22(12-17)13-18-10-15(3)19-20-18/h10,14,16-17H,4-9,11-13H2,1-3H3,(H,19,20)/t17-/m1/s1.
What are the key properties of 1-(2-methylpropyl)-4-[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]piperidine?
1-(2-methylpropyl)-4-[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]piperidine has a molecular weight of 304.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]piperidine is sourced from PubChem (CID 42596278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).