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

C18H27N5O2 — CID 78318933

IUPACethyl 4-[4-(5-cyanopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3nccc3C#N)CC2)CC1
InChIInChI=1S/C18H27N5O2/c1-2-25-18(24)22-10-3-4-15(6-13-22)21-11-7-16(8-12-21)23-17(14-19)5-9-20-23/h5,9,15-16H,2-4,6-8,10-13H2,1H3
InChIKeyYCEQSNMUIHRPCF-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.40
Rot. Bonds3

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

ethyl 4-[4-(5-cyanopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318933) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is ethyl 4-[4-(5-cyanopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(5-cyanopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318933
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Nameethyl 4-[4-(5-cyanopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3nccc3C#N)CC2)CC1
InChIInChI=1S/C18H27N5O2/c1-2-25-18(24)22-10-3-4-15(6-13-22)21-11-7-16(8-12-21)23-17(14-19)5-9-20-23/h5,9,15-16H,2-4,6-8,10-13H2,1H3
InChIKeyYCEQSNMUIHRPCF-UHFFFAOYSA-N
XLogP2.40
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US10030012, Example 69
CID 78318314
US10030012, Example 81
CID 78318447
US10030012, Example 82
CID 78318448
US10030012, Example 4
CID 78318736
US10030012, Example 12
CID 78318802
US10030012, Example 14
CID 78318804
US10030012, Example 16
CID 78318806
US10030012, Example 20
CID 78318868
US10030012, Example 28
CID 78318934
4-[4-[5-(Trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid
CID 135305563
Tert-butyl 4-(5-cyanopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 150869971
Tert-butyl 4-[(3-cyanopyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 163385817

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-cyanopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(5-cyanopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate (CID 78318933) is ethyl 4-[4-(5-cyanopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(5-cyanopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(5-cyanopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(n3nccc3C#N)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(5-cyanopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is YCEQSNMUIHRPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-2-25-18(24)22-10-3-4-15(6-13-22)21-11-7-16(8-12-21)23-17(14-19)5-9-20-23/h5,9,15-16H,2-4,6-8,10-13H2,1H3.
What are the key properties of ethyl 4-[4-(5-cyanopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(5-cyanopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 345.45 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-cyanopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).