ethyl 5-chloro-2-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxylate

C21H27ClN4O2 — CID 110245329

IUPACethyl 5-chloro-2-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxylate
SMILESC=CCn1ncc(CN2CCC(c3ncc(Cl)cc3C(=O)OCC)CC2)c1C
InChIInChI=1S/C21H27ClN4O2/c1-4-8-26-15(3)17(12-24-26)14-25-9-6-16(7-10-25)20-19(21(27)28-5-2)11-18(22)13-23-20/h4,11-13,16H,1,5-10,14H2,2-3H3
InChIKeyCLDRPVADBLDEQM-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.98
Rot. Bonds7

About ethyl 5-chloro-2-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxylate

ethyl 5-chloro-2-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxylate (PubChem CID 110245329) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is ethyl 5-chloro-2-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-2-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxylate
PubChem CID110245329
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Nameethyl 5-chloro-2-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxylate
SMILESC=CCn1ncc(CN2CCC(c3ncc(Cl)cc3C(=O)OCC)CC2)c1C
InChIInChI=1S/C21H27ClN4O2/c1-4-8-26-15(3)17(12-24-26)14-25-9-6-16(7-10-25)20-19(21(27)28-5-2)11-18(22)13-23-20/h4,11-13,16H,1,5-10,14H2,2-3H3
InChIKeyCLDRPVADBLDEQM-UHFFFAOYSA-N
XLogP3.98
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-2-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxylate (CID 110245329) is ethyl 5-chloro-2-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-2-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-2-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxylate is C=CCn1ncc(CN2CCC(c3ncc(Cl)cc3C(=O)OCC)CC2)c1C.
What is the InChIKey of ethyl 5-chloro-2-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxylate?
The InChIKey is CLDRPVADBLDEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-4-8-26-15(3)17(12-24-26)14-25-9-6-16(7-10-25)20-19(21(27)28-5-2)11-18(22)13-23-20/h4,11-13,16H,1,5-10,14H2,2-3H3.
What are the key properties of ethyl 5-chloro-2-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxylate?
ethyl 5-chloro-2-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxylate has a molecular weight of 402.93 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-[1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 110245329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).