[4-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane

C22H29ClN4Si — CID 140891403

IUPAC[4-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane
SMILESCC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)c(C#Cc3cnn(C)c3)cnc21
InChIInChI=1S/C22H29ClN4Si/c1-15(2)28(16(3)4,17(5)6)27-11-10-20-21(23)19(13-24-22(20)27)9-8-18-12-25-26(7)14-18/h10-17H,1-7H3
InChIKeyRBOXBGHDQYGWIE-UHFFFAOYSA-N
MW413.04 g/mol
LogP5.85
Rot. Bonds4

About [4-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane

[4-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane (PubChem CID 140891403) has the molecular formula C22H29ClN4Si and a molecular weight of 413.04 g/mol. Its IUPAC name is [4-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[4-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane
PubChem CID140891403
Molecular FormulaC22H29ClN4Si
Molecular Weight413.04 g/mol
Exact Mass412.19
IUPAC Name[4-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane
SMILESCC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)c(C#Cc3cnn(C)c3)cnc21
InChIInChI=1S/C22H29ClN4Si/c1-15(2)28(16(3)4,17(5)6)27-11-10-20-21(23)19(13-24-22(20)27)9-8-18-12-25-26(7)14-18/h10-17H,1-7H3
InChIKeyRBOXBGHDQYGWIE-UHFFFAOYSA-N
XLogP5.85
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.04
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane?
The IUPAC name of [4-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane (CID 140891403) is [4-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane.
What is the SMILES notation for [4-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane?
The canonical SMILES for [4-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane is CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)c(C#Cc3cnn(C)c3)cnc21.
What is the InChIKey of [4-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane?
The InChIKey is RBOXBGHDQYGWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4Si/c1-15(2)28(16(3)4,17(5)6)27-11-10-20-21(23)19(13-24-22(20)27)9-8-18-12-25-26(7)14-18/h10-17H,1-7H3.
What are the key properties of [4-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane?
[4-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane has a molecular weight of 413.04 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane is sourced from PubChem (CID 140891403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).