ethyl 4-[1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate

C22H37N5O2 — CID 45188242

IUPACethyl 4-[1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(Cc3cn[nH]c3C3CCCCC3)C2)CC1
InChIInChI=1S/C22H37N5O2/c1-2-29-22(28)27-13-11-26(12-14-27)20-9-6-10-25(17-20)16-19-15-23-24-21(19)18-7-4-3-5-8-18/h15,18,20H,2-14,16-17H2,1H3,(H,23,24)
InChIKeyXFULBQISULUWKO-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.20
Rot. Bonds5

About ethyl 4-[1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 45188242) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is ethyl 4-[1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID45188242
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Nameethyl 4-[1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(Cc3cn[nH]c3C3CCCCC3)C2)CC1
InChIInChI=1S/C22H37N5O2/c1-2-29-22(28)27-13-11-26(12-14-27)20-9-6-10-25(17-20)16-19-15-23-24-21(19)18-7-4-3-5-8-18/h15,18,20H,2-14,16-17H2,1H3,(H,23,24)
InChIKeyXFULBQISULUWKO-UHFFFAOYSA-N
XLogP3.20
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-2-piperazinyl]ethanol
CID 16190812
2-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-isopropyl-2-piperazinyl}ethanol
CID 16190672
2-[4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
CID 16190009
2-{1-cyclohexyl-4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethanol
CID 16191774
(9aS)-2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95227179
2-N-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 90460664
tert-butyl N-methyl-N-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamate
CID 118971643
2,2-dimethylpropyl-[2-[methyl-[[5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl]methyl]amino]ethyl]carbamic acid
CID 131985925
tert-butyl N-[2-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl-methylamino]ethyl]-N-methylcarbamate;1,1,1-trifluoro-2-methoxyethane
CID 145047764
N'-methyl-N'-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 160959508
[1-amino-2-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methylamino]ethyl] 2,2,2-trifluoroacetate
CID 175333389
ethyl 4-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 28411381

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate (CID 45188242) is ethyl 4-[1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCCN(Cc3cn[nH]c3C3CCCCC3)C2)CC1.
What is the InChIKey of ethyl 4-[1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is XFULBQISULUWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-2-29-22(28)27-13-11-26(12-14-27)20-9-6-10-25(17-20)16-19-15-23-24-21(19)18-7-4-3-5-8-18/h15,18,20H,2-14,16-17H2,1H3,(H,23,24).
What are the key properties of ethyl 4-[1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 403.57 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45188242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).