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

C20H33N5O3 — CID 78318869

IUPACethyl 4-[4-[5-(dimethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3nccc3C(=O)N(C)C)CC2)CC1
InChIInChI=1S/C20H33N5O3/c1-4-28-20(27)24-12-5-6-16(8-15-24)23-13-9-17(10-14-23)25-18(7-11-21-25)19(26)22(2)3/h7,11,16-17H,4-6,8-10,12-15H2,1-3H3
InChIKeyFWAQOIKSEMYRPG-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.23
Rot. Bonds4

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

ethyl 4-[4-[5-(dimethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318869) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is ethyl 4-[4-[5-(dimethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[5-(dimethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318869
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Nameethyl 4-[4-[5-(dimethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3nccc3C(=O)N(C)C)CC2)CC1
InChIInChI=1S/C20H33N5O3/c1-4-28-20(27)24-12-5-6-16(8-15-24)23-13-9-17(10-14-23)25-18(7-11-21-25)19(26)22(2)3/h7,11,16-17H,4-6,8-10,12-15H2,1-3H3
InChIKeyFWAQOIKSEMYRPG-UHFFFAOYSA-N
XLogP2.23
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[5-(dimethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-(dimethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[5-(dimethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate (CID 78318869) is ethyl 4-[4-[5-(dimethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[5-(dimethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[5-(dimethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(n3nccc3C(=O)N(C)C)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[5-(dimethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is FWAQOIKSEMYRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-4-28-20(27)24-12-5-6-16(8-15-24)23-13-9-17(10-14-23)25-18(7-11-21-25)19(26)22(2)3/h7,11,16-17H,4-6,8-10,12-15H2,1-3H3.
What are the key properties of ethyl 4-[4-[5-(dimethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[5-(dimethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 391.52 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-(dimethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).