5-bromo-3-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methylpyrrolo[2,3-c]pyridine

C18H21BrN4 — CID 171037227

IUPAC5-bromo-3-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methylpyrrolo[2,3-c]pyridine
SMILESCn1cc(-c2cnn(CC3CCCCC3)c2)c2cc(Br)ncc21
InChIInChI=1S/C18H21BrN4/c1-22-12-16(15-7-18(19)20-9-17(15)22)14-8-21-23(11-14)10-13-5-3-2-4-6-13/h7-9,11-13H,2-6,10H2,1H3
InChIKeyLHXYYBTXIZWQRJ-UHFFFAOYSA-N
MW373.30 g/mol
LogP4.78
Rot. Bonds3

About 5-bromo-3-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methylpyrrolo[2,3-c]pyridine

5-bromo-3-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methylpyrrolo[2,3-c]pyridine (PubChem CID 171037227) has the molecular formula C18H21BrN4 and a molecular weight of 373.30 g/mol. Its IUPAC name is 5-bromo-3-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methylpyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-bromo-3-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methylpyrrolo[2,3-c]pyridine
PubChem CID171037227
Molecular FormulaC18H21BrN4
Molecular Weight373.30 g/mol
Exact Mass372.09
IUPAC Name5-bromo-3-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methylpyrrolo[2,3-c]pyridine
SMILESCn1cc(-c2cnn(CC3CCCCC3)c2)c2cc(Br)ncc21
InChIInChI=1S/C18H21BrN4/c1-22-12-16(15-7-18(19)20-9-17(15)22)14-8-21-23(11-14)10-13-5-3-2-4-6-13/h7-9,11-13H,2-6,10H2,1H3
InChIKeyLHXYYBTXIZWQRJ-UHFFFAOYSA-N
XLogP4.78
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methylpyrrolo[2,3-c]pyridine?
The IUPAC name of 5-bromo-3-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methylpyrrolo[2,3-c]pyridine (CID 171037227) is 5-bromo-3-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methylpyrrolo[2,3-c]pyridine.
What is the SMILES notation for 5-bromo-3-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methylpyrrolo[2,3-c]pyridine?
The canonical SMILES for 5-bromo-3-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methylpyrrolo[2,3-c]pyridine is Cn1cc(-c2cnn(CC3CCCCC3)c2)c2cc(Br)ncc21.
What is the InChIKey of 5-bromo-3-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methylpyrrolo[2,3-c]pyridine?
The InChIKey is LHXYYBTXIZWQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4/c1-22-12-16(15-7-18(19)20-9-17(15)22)14-8-21-23(11-14)10-13-5-3-2-4-6-13/h7-9,11-13H,2-6,10H2,1H3.
What are the key properties of 5-bromo-3-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methylpyrrolo[2,3-c]pyridine?
5-bromo-3-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methylpyrrolo[2,3-c]pyridine has a molecular weight of 373.30 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methylpyrrolo[2,3-c]pyridine is sourced from PubChem (CID 171037227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).