ethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate

C25H27N3O3 — CID 42942112

IUPACethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccccc2-c2ccc(Cn3cccn3)cc2)C1
InChIInChI=1S/C25H27N3O3/c1-2-31-25(30)21-7-5-15-27(18-21)24(29)23-9-4-3-8-22(23)20-12-10-19(11-13-20)17-28-16-6-14-26-28/h3-4,6,8-14,16,21H,2,5,7,15,17-18H2,1H3
InChIKeyHZJLTTPVSGSSGB-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.01
Rot. Bonds6

About ethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate

ethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate (PubChem CID 42942112) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate
PubChem CID42942112
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Nameethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccccc2-c2ccc(Cn3cccn3)cc2)C1
InChIInChI=1S/C25H27N3O3/c1-2-31-25(30)21-7-5-15-27(18-21)24(29)23-9-4-3-8-22(23)20-12-10-19(11-13-20)17-28-16-6-14-26-28/h3-4,6,8-14,16,21H,2,5,7,15,17-18H2,1H3
InChIKeyHZJLTTPVSGSSGB-UHFFFAOYSA-N
XLogP4.01
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 56579197
1-[4-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperazin-1-yl]ethanone
CID 46633048
ethyl 1-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 42916406
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate
CID 92887818
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate
CID 168518356
ethyl 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
N-(5-methyl-1,2-oxazol-3-yl)-1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-4-carboxamide
CID 55535835
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate (CID 42942112) is ethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccccc2-c2ccc(Cn3cccn3)cc2)C1.
What is the InChIKey of ethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is HZJLTTPVSGSSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-2-31-25(30)21-7-5-15-27(18-21)24(29)23-9-4-3-8-22(23)20-12-10-19(11-13-20)17-28-16-6-14-26-28/h3-4,6,8-14,16,21H,2,5,7,15,17-18H2,1H3.
What are the key properties of ethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate?
ethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42942112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).