ethyl 1-(3-propoxy-1-propylpyrazole-4-carbonyl)piperidine-4-carboxylate

C18H29N3O4 — CID 16802436

IUPACethyl 1-(3-propoxy-1-propylpyrazole-4-carbonyl)piperidine-4-carboxylate
SMILESCCCOc1nn(CCC)cc1C(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C18H29N3O4/c1-4-9-21-13-15(16(19-21)25-12-5-2)17(22)20-10-7-14(8-11-20)18(23)24-6-3/h13-14H,4-12H2,1-3H3
InChIKeyRUQLBQBXRBUMAT-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.50
Rot. Bonds8

About ethyl 1-(3-propoxy-1-propylpyrazole-4-carbonyl)piperidine-4-carboxylate

ethyl 1-(3-propoxy-1-propylpyrazole-4-carbonyl)piperidine-4-carboxylate (PubChem CID 16802436) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 1-(3-propoxy-1-propylpyrazole-4-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-propoxy-1-propylpyrazole-4-carbonyl)piperidine-4-carboxylate
PubChem CID16802436
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Nameethyl 1-(3-propoxy-1-propylpyrazole-4-carbonyl)piperidine-4-carboxylate
SMILESCCCOc1nn(CCC)cc1C(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C18H29N3O4/c1-4-9-21-13-15(16(19-21)25-12-5-2)17(22)20-10-7-14(8-11-20)18(23)24-6-3/h13-14H,4-12H2,1-3H3
InChIKeyRUQLBQBXRBUMAT-UHFFFAOYSA-N
XLogP2.50
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-propoxy-1-propylpyrazole-4-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-propoxy-1-propylpyrazole-4-carbonyl)piperidine-4-carboxylate (CID 16802436) is ethyl 1-(3-propoxy-1-propylpyrazole-4-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-propoxy-1-propylpyrazole-4-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-propoxy-1-propylpyrazole-4-carbonyl)piperidine-4-carboxylate is CCCOc1nn(CCC)cc1C(=O)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-(3-propoxy-1-propylpyrazole-4-carbonyl)piperidine-4-carboxylate?
The InChIKey is RUQLBQBXRBUMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-4-9-21-13-15(16(19-21)25-12-5-2)17(22)20-10-7-14(8-11-20)18(23)24-6-3/h13-14H,4-12H2,1-3H3.
What are the key properties of ethyl 1-(3-propoxy-1-propylpyrazole-4-carbonyl)piperidine-4-carboxylate?
ethyl 1-(3-propoxy-1-propylpyrazole-4-carbonyl)piperidine-4-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-propoxy-1-propylpyrazole-4-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 16802436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).