(4-chlorophenyl)methyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate

C17H17Cl2N3O2 — CID 166485246

IUPAC(4-chlorophenyl)methyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1cnc(N2CCNCC2)c(Cl)c1
InChIInChI=1S/C17H17Cl2N3O2/c18-14-3-1-12(2-4-14)11-24-17(23)13-9-15(19)16(21-10-13)22-7-5-20-6-8-22/h1-4,9-10,20H,5-8,11H2
InChIKeyNUBRKFKSGCNIMJ-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.15
Rot. Bonds4

About (4-chlorophenyl)methyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate

(4-chlorophenyl)methyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate (PubChem CID 166485246) has the molecular formula C17H17Cl2N3O2 and a molecular weight of 366.25 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate
PubChem CID166485246
Molecular FormulaC17H17Cl2N3O2
Molecular Weight366.25 g/mol
Exact Mass365.07
IUPAC Name(4-chlorophenyl)methyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1cnc(N2CCNCC2)c(Cl)c1
InChIInChI=1S/C17H17Cl2N3O2/c18-14-3-1-12(2-4-14)11-24-17(23)13-9-15(19)16(21-10-13)22-7-5-20-6-8-22/h1-4,9-10,20H,5-8,11H2
InChIKeyNUBRKFKSGCNIMJ-UHFFFAOYSA-N
XLogP3.15
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate (CID 166485246) is (4-chlorophenyl)methyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate is O=C(OCc1ccc(Cl)cc1)c1cnc(N2CCNCC2)c(Cl)c1.
What is the InChIKey of (4-chlorophenyl)methyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate?
The InChIKey is NUBRKFKSGCNIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2/c18-14-3-1-12(2-4-14)11-24-17(23)13-9-15(19)16(21-10-13)22-7-5-20-6-8-22/h1-4,9-10,20H,5-8,11H2.
What are the key properties of (4-chlorophenyl)methyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate?
(4-chlorophenyl)methyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate has a molecular weight of 366.25 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 166485246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).