ethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate

C18H22N4O3 — CID 122145844

IUPACethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2-n2cccn2)C1
InChIInChI=1S/C18H22N4O3/c1-2-25-17(23)14-7-5-11-21(13-14)18(24)20-15-8-3-4-9-16(15)22-12-6-10-19-22/h3-4,6,8-10,12,14H,2,5,7,11,13H2,1H3,(H,20,24)/t14-/m0/s1
InChIKeyWBJHORZFHRDHGU-AWEZNQCLSA-N
MW342.40 g/mol
LogP2.68
Rot. Bonds4

About ethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate

ethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate (PubChem CID 122145844) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate
PubChem CID122145844
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2-n2cccn2)C1
InChIInChI=1S/C18H22N4O3/c1-2-25-17(23)14-7-5-11-21(13-14)18(24)20-15-8-3-4-9-16(15)22-12-6-10-19-22/h3-4,6,8-10,12,14H,2,5,7,11,13H2,1H3,(H,20,24)/t14-/m0/s1
InChIKeyWBJHORZFHRDHGU-AWEZNQCLSA-N
XLogP2.68
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 94172269
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51944275
ethyl 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
4-acetyl-N-(2-pyrazol-1-ylphenyl)piperazine-1-carboxamide
CID 47040881
ethyl 1-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993732
ethyl N-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]carbamate
CID 87018917
ethyl 1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]piperidine-3-carboxylate
CID 47014440
ethyl (3R)-1-[(2R)-2-phenyl-2-pyrazol-1-ylacetyl]piperidine-3-carboxylate
CID 95383565
ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598
ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797
1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122074970
ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994908

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate (CID 122145844) is ethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2-n2cccn2)C1.
What is the InChIKey of ethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate?
The InChIKey is WBJHORZFHRDHGU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-2-25-17(23)14-7-5-11-21(13-14)18(24)20-15-8-3-4-9-16(15)22-12-6-10-19-22/h3-4,6,8-10,12,14H,2,5,7,11,13H2,1H3,(H,20,24)/t14-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 122145844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).