4-[[(3S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]morpholine

C21H30N4O — CID 126812568

IUPAC4-[[(3S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]morpholine
SMILESCc1cccc(-c2[nH]ncc2CN2CCC[C@H](CN3CCOCC3)C2)c1
InChIInChI=1S/C21H30N4O/c1-17-4-2-6-19(12-17)21-20(13-22-23-21)16-25-7-3-5-18(15-25)14-24-8-10-26-11-9-24/h2,4,6,12-13,18H,3,5,7-11,14-16H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyXCUOAVUNYCYREZ-GOSISDBHSA-N
MW354.50 g/mol
LogP2.93
Rot. Bonds5

About 4-[[(3S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]morpholine

4-[[(3S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]morpholine (PubChem CID 126812568) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 4-[[(3S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(3S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]morpholine
PubChem CID126812568
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name4-[[(3S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]morpholine
SMILESCc1cccc(-c2[nH]ncc2CN2CCC[C@H](CN3CCOCC3)C2)c1
InChIInChI=1S/C21H30N4O/c1-17-4-2-6-19(12-17)21-20(13-22-23-21)16-25-7-3-5-18(15-25)14-24-8-10-26-11-9-24/h2,4,6,12-13,18H,3,5,7-11,14-16H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyXCUOAVUNYCYREZ-GOSISDBHSA-N
XLogP2.93
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]morpholine?
The IUPAC name of 4-[[(3S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]morpholine (CID 126812568) is 4-[[(3S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(3S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[(3S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]morpholine is Cc1cccc(-c2[nH]ncc2CN2CCC[C@H](CN3CCOCC3)C2)c1.
What is the InChIKey of 4-[[(3S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]morpholine?
The InChIKey is XCUOAVUNYCYREZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30N4O/c1-17-4-2-6-19(12-17)21-20(13-22-23-21)16-25-7-3-5-18(15-25)14-24-8-10-26-11-9-24/h2,4,6,12-13,18H,3,5,7-11,14-16H2,1H3,(H,22,23)/t18-/m1/s1.
What are the key properties of 4-[[(3S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]morpholine?
4-[[(3S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]morpholine has a molecular weight of 354.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]morpholine is sourced from PubChem (CID 126812568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).