ethyl 4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate

C17H28N4O2 — CID 78318738

IUPACethyl 4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3ccn[nH]3)CC2)CC1
InChIInChI=1S/C17H28N4O2/c1-2-23-17(22)21-10-3-4-15(8-13-21)20-11-6-14(7-12-20)16-5-9-18-19-16/h5,9,14-15H,2-4,6-8,10-13H2,1H3,(H,18,19)
InChIKeyFSBQQKXIBYKDAK-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.60
Rot. Bonds3

About ethyl 4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318738) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is ethyl 4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318738
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nameethyl 4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3ccn[nH]3)CC2)CC1
InChIInChI=1S/C17H28N4O2/c1-2-23-17(22)21-10-3-4-15(8-13-21)20-11-6-14(7-12-20)16-5-9-18-19-16/h5,9,14-15H,2-4,6-8,10-13H2,1H3,(H,18,19)
InChIKeyFSBQQKXIBYKDAK-UHFFFAOYSA-N
XLogP2.60
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate (CID 78318738) is ethyl 4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3ccn[nH]3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is FSBQQKXIBYKDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-2-23-17(22)21-10-3-4-15(8-13-21)20-11-6-14(7-12-20)16-5-9-18-19-16/h5,9,14-15H,2-4,6-8,10-13H2,1H3,(H,18,19).
What are the key properties of ethyl 4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).