1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid

C20H27N3O3 — CID 70786667

IUPAC1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid
SMILESCCn1nc(C)c(CN2CCC(Oc3ccccc3)(C(=O)O)CC2)c1C
InChIInChI=1S/C20H27N3O3/c1-4-23-16(3)18(15(2)21-23)14-22-12-10-20(11-13-22,19(24)25)26-17-8-6-5-7-9-17/h5-9H,4,10-14H2,1-3H3,(H,24,25)
InChIKeyVMKAPMOBHYTDHB-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.02
Rot. Bonds6

About 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid

1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid (PubChem CID 70786667) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid
PubChem CID70786667
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid
SMILESCCn1nc(C)c(CN2CCC(Oc3ccccc3)(C(=O)O)CC2)c1C
InChIInChI=1S/C20H27N3O3/c1-4-23-16(3)18(15(2)21-23)14-22-12-10-20(11-13-22,19(24)25)26-17-8-6-5-7-9-17/h5-9H,4,10-14H2,1-3H3,(H,24,25)
InChIKeyVMKAPMOBHYTDHB-UHFFFAOYSA-N
XLogP3.02
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2-methoxyphenyl)piperidin-4-ol
CID 46966161
(2S)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42371569
1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid
CID 56892141
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 91660548
(3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165418440
4-(4-methylphenoxy)-1-(2-phenylethyl)piperidine-4-carboxylic acid
CID 56894887
N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
CID 42344792
6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octane
CID 97159669
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazine
CID 92589587
4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95718523
methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 26403501
1-benzyl-4-ethoxypiperidine-4-carboxylic acid
CID 84711075

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid (CID 70786667) is 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid is CCn1nc(C)c(CN2CCC(Oc3ccccc3)(C(=O)O)CC2)c1C.
What is the InChIKey of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid?
The InChIKey is VMKAPMOBHYTDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-4-23-16(3)18(15(2)21-23)14-22-12-10-20(11-13-22,19(24)25)26-17-8-6-5-7-9-17/h5-9H,4,10-14H2,1-3H3,(H,24,25).
What are the key properties of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid?
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid has a molecular weight of 357.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid is sourced from PubChem (CID 70786667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).