1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid

C23H29FN4O3 — CID 46954924

IUPAC1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCCn1cc(CN2CCC(CC3CC(c4ccc(F)cc4)=NO3)(C(=O)O)CC2)c(C)n1
InChIInChI=1S/C23H29FN4O3/c1-3-28-15-18(16(2)25-28)14-27-10-8-23(9-11-27,22(29)30)13-20-12-21(26-31-20)17-4-6-19(24)7-5-17/h4-7,15,20H,3,8-14H2,1-2H3,(H,29,30)
InChIKeyPHCDGRBZHQSPBF-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.60
Rot. Bonds7

About 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid

1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 46954924) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
PubChem CID46954924
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCCn1cc(CN2CCC(CC3CC(c4ccc(F)cc4)=NO3)(C(=O)O)CC2)c(C)n1
InChIInChI=1S/C23H29FN4O3/c1-3-28-15-18(16(2)25-28)14-27-10-8-23(9-11-27,22(29)30)13-20-12-21(26-31-20)17-4-6-19(24)7-5-17/h4-7,15,20H,3,8-14H2,1-2H3,(H,29,30)
InChIKeyPHCDGRBZHQSPBF-UHFFFAOYSA-N
XLogP3.60
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid (CID 46954924) is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid is CCn1cc(CN2CCC(CC3CC(c4ccc(F)cc4)=NO3)(C(=O)O)CC2)c(C)n1.
What is the InChIKey of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is PHCDGRBZHQSPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-3-28-15-18(16(2)25-28)14-27-10-8-23(9-11-27,22(29)30)13-20-12-21(26-31-20)17-4-6-19(24)7-5-17/h4-7,15,20H,3,8-14H2,1-2H3,(H,29,30).
What are the key properties of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid?
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 428.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 46954924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).