(2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol

C15H17N3O2S — CID 97243262

IUPAC(2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESO[C@H](COCc1cccs1)Cn1cc(-n2cccc2)cn1
InChIInChI=1S/C15H17N3O2S/c19-14(11-20-12-15-4-3-7-21-15)10-18-9-13(8-16-18)17-5-1-2-6-17/h1-9,14,19H,10-12H2/t14-/m0/s1
InChIKeyJNDTVFSSSXHLGP-AWEZNQCLSA-N
MW303.39 g/mol
LogP2.31
Rot. Bonds7

About (2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol

(2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 97243262) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is (2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID97243262
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name(2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESO[C@H](COCc1cccs1)Cn1cc(-n2cccc2)cn1
InChIInChI=1S/C15H17N3O2S/c19-14(11-20-12-15-4-3-7-21-15)10-18-9-13(8-16-18)17-5-1-2-6-17/h1-9,14,19H,10-12H2/t14-/m0/s1
InChIKeyJNDTVFSSSXHLGP-AWEZNQCLSA-N
XLogP2.31
TPSA52.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of (2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 97243262) is (2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol is O[C@H](COCc1cccs1)Cn1cc(-n2cccc2)cn1.
What is the InChIKey of (2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is JNDTVFSSSXHLGP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17N3O2S/c19-14(11-20-12-15-4-3-7-21-15)10-18-9-13(8-16-18)17-5-1-2-6-17/h1-9,14,19H,10-12H2/t14-/m0/s1.
What are the key properties of (2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
(2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 303.39 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 97243262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).