(2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol

C13H20N6O — CID 95337140

IUPAC(2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
SMILESO[C@@H](CN1CCC[C@@H]1Cn1cncn1)Cn1cccn1
InChIInChI=1S/C13H20N6O/c20-13(9-18-6-2-4-15-18)8-17-5-1-3-12(17)7-19-11-14-10-16-19/h2,4,6,10-13,20H,1,3,5,7-9H2/t12-,13+/m1/s1
InChIKeyPDENYHMBCKVVTO-OLZOCXBDSA-N
MW276.34 g/mol
LogP0.00
Rot. Bonds6

About (2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol

(2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 95337140) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is (2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
PubChem CID95337140
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name(2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
SMILESO[C@@H](CN1CCC[C@@H]1Cn1cncn1)Cn1cccn1
InChIInChI=1S/C13H20N6O/c20-13(9-18-6-2-4-15-18)8-17-5-1-3-12(17)7-19-11-14-10-16-19/h2,4,6,10-13,20H,1,3,5,7-9H2/t12-,13+/m1/s1
InChIKeyPDENYHMBCKVVTO-OLZOCXBDSA-N
XLogP0.00
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129461241
(2S)-1-morpholin-4-yl-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129461226
(2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 95611667
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 56781089
(2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129426047
1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95307748
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129426117
(2S)-1-[(2-fluorophenyl)methoxy]-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 95307671
(2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129426024
1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95333088
(2R)-1-(thiophen-2-ylmethoxy)-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 95610445
(2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129426034

Frequently Asked Questions

What is the IUPAC name of (2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol (CID 95337140) is (2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol is O[C@@H](CN1CCC[C@@H]1Cn1cncn1)Cn1cccn1.
What is the InChIKey of (2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is PDENYHMBCKVVTO-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H20N6O/c20-13(9-18-6-2-4-15-18)8-17-5-1-3-12(17)7-19-11-14-10-16-19/h2,4,6,10-13,20H,1,3,5,7-9H2/t12-,13+/m1/s1.
What are the key properties of (2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol?
(2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 276.34 g/mol, XLogP of 0.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-pyrazol-1-yl-3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 95337140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).