ethyl 4-[4-[5-(1-propan-2-ylpyrazol-4-yl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate

C23H36N6O2 — CID 78318870

IUPACethyl 4-[4-[5-(1-propan-2-ylpyrazol-4-yl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3nccc3-c3cnn(C(C)C)c3)CC2)CC1
InChIInChI=1S/C23H36N6O2/c1-4-31-23(30)27-12-5-6-20(8-15-27)26-13-9-21(10-14-26)29-22(7-11-24-29)19-16-25-28(17-19)18(2)3/h7,11,16-18,20-21H,4-6,8-10,12-15H2,1-3H3
InChIKeyUIQZIQYVUQWSPJ-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.98
Rot. Bonds5

About ethyl 4-[4-[5-(1-propan-2-ylpyrazol-4-yl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[5-(1-propan-2-ylpyrazol-4-yl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318870) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is ethyl 4-[4-[5-(1-propan-2-ylpyrazol-4-yl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[5-(1-propan-2-ylpyrazol-4-yl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318870
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Nameethyl 4-[4-[5-(1-propan-2-ylpyrazol-4-yl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3nccc3-c3cnn(C(C)C)c3)CC2)CC1
InChIInChI=1S/C23H36N6O2/c1-4-31-23(30)27-12-5-6-20(8-15-27)26-13-9-21(10-14-26)29-22(7-11-24-29)19-16-25-28(17-19)18(2)3/h7,11,16-18,20-21H,4-6,8-10,12-15H2,1-3H3
InChIKeyUIQZIQYVUQWSPJ-UHFFFAOYSA-N
XLogP3.98
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-(1-propan-2-ylpyrazol-4-yl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[5-(1-propan-2-ylpyrazol-4-yl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate (CID 78318870) is ethyl 4-[4-[5-(1-propan-2-ylpyrazol-4-yl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[5-(1-propan-2-ylpyrazol-4-yl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[5-(1-propan-2-ylpyrazol-4-yl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(n3nccc3-c3cnn(C(C)C)c3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[5-(1-propan-2-ylpyrazol-4-yl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is UIQZIQYVUQWSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-4-31-23(30)27-12-5-6-20(8-15-27)26-13-9-21(10-14-26)29-22(7-11-24-29)19-16-25-28(17-19)18(2)3/h7,11,16-18,20-21H,4-6,8-10,12-15H2,1-3H3.
What are the key properties of ethyl 4-[4-[5-(1-propan-2-ylpyrazol-4-yl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[5-(1-propan-2-ylpyrazol-4-yl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 428.58 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-(1-propan-2-ylpyrazol-4-yl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).