methyl 6-bromo-5-[1-(cyclopentylmethyl)pyrazol-4-yl]pyridine-2-carboxylate

C16H18BrN3O2 — CID 146431105

IUPACmethyl 6-bromo-5-[1-(cyclopentylmethyl)pyrazol-4-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn(CC3CCCC3)c2)c(Br)n1
InChIInChI=1S/C16H18BrN3O2/c1-22-16(21)14-7-6-13(15(17)19-14)12-8-18-20(10-12)9-11-4-2-3-5-11/h6-8,10-11H,2-5,9H2,1H3
InChIKeyKKCICVSZVLTCCE-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.68
Rot. Bonds4

About methyl 6-bromo-5-[1-(cyclopentylmethyl)pyrazol-4-yl]pyridine-2-carboxylate

methyl 6-bromo-5-[1-(cyclopentylmethyl)pyrazol-4-yl]pyridine-2-carboxylate (PubChem CID 146431105) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is methyl 6-bromo-5-[1-(cyclopentylmethyl)pyrazol-4-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-[1-(cyclopentylmethyl)pyrazol-4-yl]pyridine-2-carboxylate
PubChem CID146431105
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Namemethyl 6-bromo-5-[1-(cyclopentylmethyl)pyrazol-4-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn(CC3CCCC3)c2)c(Br)n1
InChIInChI=1S/C16H18BrN3O2/c1-22-16(21)14-7-6-13(15(17)19-14)12-8-18-20(10-12)9-11-4-2-3-5-11/h6-8,10-11H,2-5,9H2,1H3
InChIKeyKKCICVSZVLTCCE-UHFFFAOYSA-N
XLogP3.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 6-bromo-5-[1-(cyclopentylmethyl)pyrazol-4-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-bromo-5-[1-(cyclopentylmethyl)pyrazol-4-yl]pyridine-2-carboxylate (CID 146431105) is methyl 6-bromo-5-[1-(cyclopentylmethyl)pyrazol-4-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-[1-(cyclopentylmethyl)pyrazol-4-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-5-[1-(cyclopentylmethyl)pyrazol-4-yl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2cnn(CC3CCCC3)c2)c(Br)n1.
What is the InChIKey of methyl 6-bromo-5-[1-(cyclopentylmethyl)pyrazol-4-yl]pyridine-2-carboxylate?
The InChIKey is KKCICVSZVLTCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c1-22-16(21)14-7-6-13(15(17)19-14)12-8-18-20(10-12)9-11-4-2-3-5-11/h6-8,10-11H,2-5,9H2,1H3.
What are the key properties of methyl 6-bromo-5-[1-(cyclopentylmethyl)pyrazol-4-yl]pyridine-2-carboxylate?
methyl 6-bromo-5-[1-(cyclopentylmethyl)pyrazol-4-yl]pyridine-2-carboxylate has a molecular weight of 364.24 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-[1-(cyclopentylmethyl)pyrazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 146431105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).