4-[3-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol

C23H31ClN4O2S — CID 134545915

IUPAC4-[3-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCCn1cc(-c2cn(COCCS(C)(C)C)nc2Cl)c2cc(C#CC(C)(C)O)ncc21
InChIInChI=1S/C23H31ClN4O2S/c1-7-27-14-19(18-12-17(25-13-21(18)27)8-9-23(2,3)29)20-15-28(26-22(20)24)16-30-10-11-31(4,5)6/h12-15,29H,7,10-11,16H2,1-6H3
InChIKeyNXKQTBRNYLUFTQ-UHFFFAOYSA-N
MW463.05 g/mol
LogP4.36
Rot. Bonds7

About 4-[3-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol

4-[3-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 134545915) has the molecular formula C23H31ClN4O2S and a molecular weight of 463.05 g/mol. Its IUPAC name is 4-[3-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
PubChem CID134545915
Molecular FormulaC23H31ClN4O2S
Molecular Weight463.05 g/mol
Exact Mass462.19
IUPAC Name4-[3-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCCn1cc(-c2cn(COCCS(C)(C)C)nc2Cl)c2cc(C#CC(C)(C)O)ncc21
InChIInChI=1S/C23H31ClN4O2S/c1-7-27-14-19(18-12-17(25-13-21(18)27)8-9-23(2,3)29)20-15-28(26-22(20)24)16-30-10-11-31(4,5)6/h12-15,29H,7,10-11,16H2,1-6H3
InChIKeyNXKQTBRNYLUFTQ-UHFFFAOYSA-N
XLogP4.36
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.05
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol (CID 134545915) is 4-[3-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol is CCn1cc(-c2cn(COCCS(C)(C)C)nc2Cl)c2cc(C#CC(C)(C)O)ncc21.
What is the InChIKey of 4-[3-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is NXKQTBRNYLUFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O2S/c1-7-27-14-19(18-12-17(25-13-21(18)27)8-9-23(2,3)29)20-15-28(26-22(20)24)16-30-10-11-31(4,5)6/h12-15,29H,7,10-11,16H2,1-6H3.
What are the key properties of 4-[3-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
4-[3-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 463.05 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-chloro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 134545915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).