ethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate

C19H23ClN4O3 — CID 39991255

IUPACethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H23ClN4O3/c1-2-27-19(26)23-11-3-4-15(13-23)18(25)22-17-9-10-21-24(17)12-14-5-7-16(20)8-6-14/h5-10,15H,2-4,11-13H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyYXYDEBDWRFUTBS-HNNXBMFYSA-N
MW390.87 g/mol
LogP3.39
Rot. Bonds5

About ethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate

ethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 39991255) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID39991255
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Nameethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H23ClN4O3/c1-2-27-19(26)23-11-3-4-15(13-23)18(25)22-17-9-10-21-24(17)12-14-5-7-16(20)8-6-14/h5-10,15H,2-4,11-13H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyYXYDEBDWRFUTBS-HNNXBMFYSA-N
XLogP3.39
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 47995274
2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 30095306
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 46568216
ethyl 3-(pyridin-2-ylcarbamoyl)piperidine-1-carboxylate
CID 46578071
N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 46451461
1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102887
3-N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 112799172
N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 112810504
1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122090594
N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]cyclobutanecarboxamide
CID 38996984
ethyl 3-[(2,3-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 60596637
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 18193306

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate (CID 39991255) is ethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate is CCOC(=O)N1CCC[C@H](C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is YXYDEBDWRFUTBS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c1-2-27-19(26)23-11-3-4-15(13-23)18(25)22-17-9-10-21-24(17)12-14-5-7-16(20)8-6-14/h5-10,15H,2-4,11-13H2,1H3,(H,22,25)/t15-/m0/s1.
What are the key properties of ethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate?
ethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 390.87 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 39991255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).