(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(1-methylpyrazol-4-yl)phenyl]but-3-yn-1-ol

C19H20N4O2 — CID 177227908

IUPAC(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(1-methylpyrazol-4-yl)phenyl]but-3-yn-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2cnn(C)c2)cc1)CO
InChIInChI=1S/C19H20N4O2/c1-14(25)19-20-9-10-23(19)18(13-24)8-5-15-3-6-16(7-4-15)17-11-21-22(2)12-17/h3-4,6-7,9-12,14,18,24-25H,13H2,1-2H3/t14-,18-/m0/s1
InChIKeyBHLZAUAZKSFXCE-KSSFIOAISA-N
MW336.40 g/mol
LogP1.92
Rot. Bonds4

About (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(1-methylpyrazol-4-yl)phenyl]but-3-yn-1-ol

(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(1-methylpyrazol-4-yl)phenyl]but-3-yn-1-ol (PubChem CID 177227908) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(1-methylpyrazol-4-yl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(1-methylpyrazol-4-yl)phenyl]but-3-yn-1-ol
PubChem CID177227908
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(1-methylpyrazol-4-yl)phenyl]but-3-yn-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2cnn(C)c2)cc1)CO
InChIInChI=1S/C19H20N4O2/c1-14(25)19-20-9-10-23(19)18(13-24)8-5-15-3-6-16(7-4-15)17-11-21-22(2)12-17/h3-4,6-7,9-12,14,18,24-25H,13H2,1-2H3/t14-,18-/m0/s1
InChIKeyBHLZAUAZKSFXCE-KSSFIOAISA-N
XLogP1.92
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(1-methylpyrazol-4-yl)phenyl]but-3-yn-1-ol?
The IUPAC name of (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(1-methylpyrazol-4-yl)phenyl]but-3-yn-1-ol (CID 177227908) is (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(1-methylpyrazol-4-yl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(1-methylpyrazol-4-yl)phenyl]but-3-yn-1-ol?
The canonical SMILES for (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(1-methylpyrazol-4-yl)phenyl]but-3-yn-1-ol is C[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2cnn(C)c2)cc1)CO.
What is the InChIKey of (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(1-methylpyrazol-4-yl)phenyl]but-3-yn-1-ol?
The InChIKey is BHLZAUAZKSFXCE-KSSFIOAISA-N. The full InChI is InChI=1S/C19H20N4O2/c1-14(25)19-20-9-10-23(19)18(13-24)8-5-15-3-6-16(7-4-15)17-11-21-22(2)12-17/h3-4,6-7,9-12,14,18,24-25H,13H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(1-methylpyrazol-4-yl)phenyl]but-3-yn-1-ol?
(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(1-methylpyrazol-4-yl)phenyl]but-3-yn-1-ol has a molecular weight of 336.40 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(1-methylpyrazol-4-yl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 177227908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).