ethyl 5-chloro-2-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxylate

C20H23ClN4O3 — CID 92593007

IUPACethyl 5-chloro-2-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cl)cnc1C1CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1
InChIInChI=1S/C20H23ClN4O3/c1-2-28-20(27)15-9-14(21)11-22-18(15)13-5-7-25(8-6-13)19(26)17-10-16(23-24-17)12-3-4-12/h9-13H,2-8H2,1H3,(H,23,24)
InChIKeyNGNZRWFPOPXSJT-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.53
Rot. Bonds5

About ethyl 5-chloro-2-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxylate

ethyl 5-chloro-2-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxylate (PubChem CID 92593007) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is ethyl 5-chloro-2-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-2-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxylate
PubChem CID92593007
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Nameethyl 5-chloro-2-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cl)cnc1C1CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1
InChIInChI=1S/C20H23ClN4O3/c1-2-28-20(27)15-9-14(21)11-22-18(15)13-5-7-25(8-6-13)19(26)17-10-16(23-24-17)12-3-4-12/h9-13H,2-8H2,1H3,(H,23,24)
InChIKeyNGNZRWFPOPXSJT-UHFFFAOYSA-N
XLogP3.53
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-2-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxylate (CID 92593007) is ethyl 5-chloro-2-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-2-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-2-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(Cl)cnc1C1CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1.
What is the InChIKey of ethyl 5-chloro-2-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxylate?
The InChIKey is NGNZRWFPOPXSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-2-28-20(27)15-9-14(21)11-22-18(15)13-5-7-25(8-6-13)19(26)17-10-16(23-24-17)12-3-4-12/h9-13H,2-8H2,1H3,(H,23,24).
What are the key properties of ethyl 5-chloro-2-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxylate?
ethyl 5-chloro-2-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 92593007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).