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

C20H32N4O2 — CID 78318868

IUPACethyl 4-[4-(5-cyclopropylpyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3nccc3C3CC3)CC2)CC1
InChIInChI=1S/C20H32N4O2/c1-2-26-20(25)23-12-3-4-17(8-15-23)22-13-9-18(10-14-22)24-19(7-11-21-24)16-5-6-16/h7,11,16-18H,2-6,8-10,12-15H2,1H3
InChIKeyOXWGLAQBYCUKSO-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.41
Rot. Bonds4

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

ethyl 4-[4-(5-cyclopropylpyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318868) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is ethyl 4-[4-(5-cyclopropylpyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(5-cyclopropylpyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318868
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Nameethyl 4-[4-(5-cyclopropylpyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3nccc3C3CC3)CC2)CC1
InChIInChI=1S/C20H32N4O2/c1-2-26-20(25)23-12-3-4-17(8-15-23)22-13-9-18(10-14-22)24-19(7-11-21-24)16-5-6-16/h7,11,16-18H,2-6,8-10,12-15H2,1H3
InChIKeyOXWGLAQBYCUKSO-UHFFFAOYSA-N
XLogP3.41
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-cyclopropylpyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(5-cyclopropylpyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate (CID 78318868) is ethyl 4-[4-(5-cyclopropylpyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(5-cyclopropylpyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(5-cyclopropylpyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(n3nccc3C3CC3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(5-cyclopropylpyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is OXWGLAQBYCUKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-2-26-20(25)23-12-3-4-17(8-15-23)22-13-9-18(10-14-22)24-19(7-11-21-24)16-5-6-16/h7,11,16-18H,2-6,8-10,12-15H2,1H3.
What are the key properties of ethyl 4-[4-(5-cyclopropylpyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(5-cyclopropylpyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-cyclopropylpyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).