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

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Related Compounds

isobutyl 3-(piperidin-1-ylcarbonyl)-1H-pyrazole-1-carboxylate
CID 3243745
1,4-Dioxa-8-azaspiro[4.5]decan-8-yl-(2-methylpyrazol-3-yl)methanone
CID 6469573
(1-methyl-1H-pyrazol-5-yl)(morpholino)methanone
CID 6469888
US11142526, Example 79
CID 137533029
US11142526, Example 81
CID 137533224
N-[(1-cyclopentyl-3-piperidinyl)methyl]-1-methyl-N-[2-(1-piperidinyl)ethyl]-1H-pyrazole-5-carboxamide
CID 24819489
(1-Ethylpyrazol-3-yl)-morpholin-4-ylmethanone
CID 1225789
US10030012, Example 12
CID 78318802
US10030012, Example 16
CID 78318806
2-[3-(4-Methylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid
CID 19623349
[(2S,4S)-4-fluoro-1-(2-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110875994
[(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110875996

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).