ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

C25H35N3O3 — CID 42115031

IUPACethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CCCc2ccccc2)CCCN(C(=O)c2cc(C(C)C)nn2C)C1
InChIInChI=1S/C25H35N3O3/c1-5-31-24(30)25(14-9-13-20-11-7-6-8-12-20)15-10-16-28(18-25)23(29)22-17-21(19(2)3)26-27(22)4/h6-8,11-12,17,19H,5,9-10,13-16,18H2,1-4H3/t25-/m1/s1
InChIKeyVALRQQFTBRKKJJ-RUZDIDTESA-N
MW425.57 g/mol
LogP4.35
Rot. Bonds8

About ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate (PubChem CID 42115031) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
PubChem CID42115031
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Nameethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CCCc2ccccc2)CCCN(C(=O)c2cc(C(C)C)nn2C)C1
InChIInChI=1S/C25H35N3O3/c1-5-31-24(30)25(14-9-13-20-11-7-6-8-12-20)15-10-16-28(18-25)23(29)22-17-21(19(2)3)26-27(22)4/h6-8,11-12,17,19H,5,9-10,13-16,18H2,1-4H3/t25-/m1/s1
InChIKeyVALRQQFTBRKKJJ-RUZDIDTESA-N
XLogP4.35
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 45245881
ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate
CID 45203915
ethyl 3-(3-phenylpropyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241636
ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42384189
ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate
CID 42245625
ethyl 3-(3-phenylpropyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-3-carboxylate
CID 45246320
ethyl (3R)-1-[5-(methoxymethyl)furan-2-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 25384392
ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
CID 42517147
ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 25476752
ethyl 3-(2-phenylethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241974
ethyl (3R)-1-(3-ethyl-1-methylpyrazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42094209
ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 25461159

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate (CID 42115031) is ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate is CCOC(=O)[C@]1(CCCc2ccccc2)CCCN(C(=O)c2cc(C(C)C)nn2C)C1.
What is the InChIKey of ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate?
The InChIKey is VALRQQFTBRKKJJ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H35N3O3/c1-5-31-24(30)25(14-9-13-20-11-7-6-8-12-20)15-10-16-28(18-25)23(29)22-17-21(19(2)3)26-27(22)4/h6-8,11-12,17,19H,5,9-10,13-16,18H2,1-4H3/t25-/m1/s1.
What are the key properties of ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate?
ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate is sourced from PubChem (CID 42115031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).