ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate

C23H33N5O2 — CID 45250547

IUPACethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(Cc3cn(C)nc3-c3ccccc3)C2)CC1
InChIInChI=1S/C23H33N5O2/c1-3-30-23(29)28-14-12-27(13-15-28)21-10-7-11-26(18-21)17-20-16-25(2)24-22(20)19-8-5-4-6-9-19/h4-6,8-9,16,21H,3,7,10-15,17-18H2,1-2H3
InChIKeyLOLBOWJTTXQDQR-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.83
Rot. Bonds5

About ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 45250547) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID45250547
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Nameethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(Cc3cn(C)nc3-c3ccccc3)C2)CC1
InChIInChI=1S/C23H33N5O2/c1-3-30-23(29)28-14-12-27(13-15-28)21-10-7-11-26(18-21)17-20-16-25(2)24-22(20)19-8-5-4-6-9-19/h4-6,8-9,16,21H,3,7,10-15,17-18H2,1-2H3
InChIKeyLOLBOWJTTXQDQR-UHFFFAOYSA-N
XLogP2.83
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-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

Related Compounds

1-methyl-3-phenyl-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyrazole
CID 74235992
ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 29219326
ethyl (3S)-1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 42384150
ethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate
CID 30733358
ethyl 4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45250188
ethyl 4-[1-(furan-3-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45221664
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylpiperidine
CID 45251638
4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid
CID 68706242
ethyl 4-[(3R)-1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 28955767
ethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45240787
ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45228014
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 90465979

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate (CID 45250547) is ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCCN(Cc3cn(C)nc3-c3ccccc3)C2)CC1.
What is the InChIKey of ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is LOLBOWJTTXQDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-3-30-23(29)28-14-12-27(13-15-28)21-10-7-11-26(18-21)17-20-16-25(2)24-22(20)19-8-5-4-6-9-19/h4-6,8-9,16,21H,3,7,10-15,17-18H2,1-2H3.
What are the key properties of ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45250547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).