1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

C19H25N3O4 — CID 56900428

IUPAC1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
SMILESCC1=NN(CC(=O)N2CCC(Oc3cccc(C)c3)(C(=O)O)CC2)CC1
InChIInChI=1S/C19H25N3O4/c1-14-4-3-5-16(12-14)26-19(18(24)25)7-10-21(11-8-19)17(23)13-22-9-6-15(2)20-22/h3-5,12H,6-11,13H2,1-2H3,(H,24,25)
InChIKeyKDEFFPHJNSWZFA-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.90
Rot. Bonds5

About 1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid (PubChem CID 56900428) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
PubChem CID56900428
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
SMILESCC1=NN(CC(=O)N2CCC(Oc3cccc(C)c3)(C(=O)O)CC2)CC1
InChIInChI=1S/C19H25N3O4/c1-14-4-3-5-16(12-14)26-19(18(24)25)7-10-21(11-8-19)17(23)13-22-9-6-15(2)20-22/h3-5,12H,6-11,13H2,1-2H3,(H,24,25)
InChIKeyKDEFFPHJNSWZFA-UHFFFAOYSA-N
XLogP1.90
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylphenoxy)cyclopropane-1-carboxylic acid
CID 83920700
4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
CID 70711344
1-[(4-aminocyclohexyl)methyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
CID 56883083
4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid
CID 56890009
4-(3-methylphenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
CID 70788551
3-(3-methylphenoxy)thiolane-3-carboxylic acid
CID 82236589
4-(2,3-dihydro-1H-inden-5-yloxy)-1-(2-hydroxyacetyl)piperidine-4-carboxylic acid
CID 56908037
4-(4-fluorophenoxy)-1-(2-pyrrol-1-ylacetyl)piperidine-4-carboxylic acid
CID 56901005
1-[3-hydroxy-3-[(3-methylphenoxy)methyl]pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 132764139
2-[3-hydroxy-3-[(3-methylphenoxy)methyl]pyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 132764302
1-[3-(dimethylamino)phenoxy]cyclopentane-1-carboxylic acid
CID 82131344
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid (CID 56900428) is 1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid is CC1=NN(CC(=O)N2CCC(Oc3cccc(C)c3)(C(=O)O)CC2)CC1.
What is the InChIKey of 1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid?
The InChIKey is KDEFFPHJNSWZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-14-4-3-5-16(12-14)26-19(18(24)25)7-10-21(11-8-19)17(23)13-22-9-6-15(2)20-22/h3-5,12H,6-11,13H2,1-2H3,(H,24,25).
What are the key properties of 1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid?
1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid is sourced from PubChem (CID 56900428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).