(2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol

C19H28N4O — CID 129426746

IUPAC(2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
SMILESCN(Cc1ccccc1)C[C@H](O)CN1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C19H28N4O/c1-21(13-17-7-3-2-4-8-17)15-19(24)16-22-11-5-9-18(22)14-23-12-6-10-20-23/h2-4,6-8,10,12,18-19,24H,5,9,11,13-16H2,1H3/t18-,19-/m0/s1
InChIKeyDHHCVKKGILGVSN-OALUTQOASA-N
MW328.46 g/mol
LogP1.84
Rot. Bonds8

About (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol

(2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 129426746) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
PubChem CID129426746
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name(2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
SMILESCN(Cc1ccccc1)C[C@H](O)CN1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C19H28N4O/c1-21(13-17-7-3-2-4-8-17)15-19(24)16-22-11-5-9-18(22)14-23-12-6-10-20-23/h2-4,6-8,10,12,18-19,24H,5,9,11,13-16H2,1H3/t18-,19-/m0/s1
InChIKeyDHHCVKKGILGVSN-OALUTQOASA-N
XLogP1.84
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[benzyl(methyl)amino]-3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95610412
(2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol
CID 100842295
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129426117
1-[benzyl(methyl)amino]-3-[2-(1-hydroxypropyl)piperidin-1-yl]propan-2-ol
CID 111462643
(1R)-1-(3-fluorophenyl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
CID 129426151
(2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95337140
(1R)-1-(2-fluorophenyl)-2-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanol
CID 129448916
(1R)-1-(3-fluorophenyl)-2-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanol
CID 95343853
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 56781089
(2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 95611667
(2S)-1-[methyl-[[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]-3-pyrazol-1-ylpropan-2-ol
CID 95610890
(2S)-1-[methyl(3-phenylpropyl)amino]-3-pyrazol-1-ylpropan-2-ol
CID 94174337

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol (CID 129426746) is (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol is CN(Cc1ccccc1)C[C@H](O)CN1CCC[C@H]1Cn1cccn1.
What is the InChIKey of (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is DHHCVKKGILGVSN-OALUTQOASA-N. The full InChI is InChI=1S/C19H28N4O/c1-21(13-17-7-3-2-4-8-17)15-19(24)16-22-11-5-9-18(22)14-23-12-6-10-20-23/h2-4,6-8,10,12,18-19,24H,5,9,11,13-16H2,1H3/t18-,19-/m0/s1.
What are the key properties of (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
(2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 328.46 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 129426746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).