(2R,3S)-2-(1-phenylpyrazol-4-yl)-3-thiophen-3-ylbutan-2-ol

C17H18N2OS — CID 164674011

IUPAC(2R,3S)-2-(1-phenylpyrazol-4-yl)-3-thiophen-3-ylbutan-2-ol
SMILESC[C@@H](c1ccsc1)[C@@](C)(O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H18N2OS/c1-13(14-8-9-21-12-14)17(2,20)15-10-18-19(11-15)16-6-4-3-5-7-16/h3-13,20H,1-2H3/t13-,17+/m0/s1
InChIKeyWPONLMXUAJDGDN-SUMWQHHRSA-N
MW298.41 g/mol
LogP3.94
Rot. Bonds4

About (2R,3S)-2-(1-phenylpyrazol-4-yl)-3-thiophen-3-ylbutan-2-ol

(2R,3S)-2-(1-phenylpyrazol-4-yl)-3-thiophen-3-ylbutan-2-ol (PubChem CID 164674011) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is (2R,3S)-2-(1-phenylpyrazol-4-yl)-3-thiophen-3-ylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-2-(1-phenylpyrazol-4-yl)-3-thiophen-3-ylbutan-2-ol
PubChem CID164674011
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name(2R,3S)-2-(1-phenylpyrazol-4-yl)-3-thiophen-3-ylbutan-2-ol
SMILESC[C@@H](c1ccsc1)[C@@](C)(O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H18N2OS/c1-13(14-8-9-21-12-14)17(2,20)15-10-18-19(11-15)16-6-4-3-5-7-16/h3-13,20H,1-2H3/t13-,17+/m0/s1
InChIKeyWPONLMXUAJDGDN-SUMWQHHRSA-N
XLogP3.94
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-1-(thiophen-3-yl)ethan-1-ol
CID 10386752
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](thiophen-3-yl)methanol
CID 10317646
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](thiophen-3-yl)methanol
CID 10407417
[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]methanol
CID 740214
(1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanol
CID 16187215
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-ol
CID 16188414
(1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(2-thienyl)methanol
CID 16190164
(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol
CID 164624736
(1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-thiophen-3-ylethanol
CID 164624766
(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-thiophen-3-ylmethanol
CID 164627656
2-[[3-(1H-pyrazol-1-yl)benzyl](2-thienylmethyl)amino]butan-1-ol
CID 46985211
N-methyl-1-(3-pyrazol-1-ylphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 50966220

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(1-phenylpyrazol-4-yl)-3-thiophen-3-ylbutan-2-ol?
The IUPAC name of (2R,3S)-2-(1-phenylpyrazol-4-yl)-3-thiophen-3-ylbutan-2-ol (CID 164674011) is (2R,3S)-2-(1-phenylpyrazol-4-yl)-3-thiophen-3-ylbutan-2-ol.
What is the SMILES notation for (2R,3S)-2-(1-phenylpyrazol-4-yl)-3-thiophen-3-ylbutan-2-ol?
The canonical SMILES for (2R,3S)-2-(1-phenylpyrazol-4-yl)-3-thiophen-3-ylbutan-2-ol is C[C@@H](c1ccsc1)[C@@](C)(O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of (2R,3S)-2-(1-phenylpyrazol-4-yl)-3-thiophen-3-ylbutan-2-ol?
The InChIKey is WPONLMXUAJDGDN-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-13(14-8-9-21-12-14)17(2,20)15-10-18-19(11-15)16-6-4-3-5-7-16/h3-13,20H,1-2H3/t13-,17+/m0/s1.
What are the key properties of (2R,3S)-2-(1-phenylpyrazol-4-yl)-3-thiophen-3-ylbutan-2-ol?
(2R,3S)-2-(1-phenylpyrazol-4-yl)-3-thiophen-3-ylbutan-2-ol has a molecular weight of 298.41 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(1-phenylpyrazol-4-yl)-3-thiophen-3-ylbutan-2-ol is sourced from PubChem (CID 164674011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).