ethyl 3-[(2-fluorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate

C23H30FN3O3 — CID 45179560

IUPACethyl 3-[(2-fluorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate
SMILESCCCc1cc(C(=O)N2CCCC(Cc3ccccc3F)(C(=O)OCC)C2)n(C)n1
InChIInChI=1S/C23H30FN3O3/c1-4-9-18-14-20(26(3)25-18)21(28)27-13-8-12-23(16-27,22(29)30-5-2)15-17-10-6-7-11-19(17)24/h6-7,10-11,14H,4-5,8-9,12-13,15-16H2,1-3H3
InChIKeyNUXITNFKBNUHQG-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.54
Rot. Bonds7

About ethyl 3-[(2-fluorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate

ethyl 3-[(2-fluorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate (PubChem CID 45179560) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is ethyl 3-[(2-fluorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-fluorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate
PubChem CID45179560
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Nameethyl 3-[(2-fluorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate
SMILESCCCc1cc(C(=O)N2CCCC(Cc3ccccc3F)(C(=O)OCC)C2)n(C)n1
InChIInChI=1S/C23H30FN3O3/c1-4-9-18-14-20(26(3)25-18)21(28)27-13-8-12-23(16-27,22(29)30-5-2)15-17-10-6-7-11-19(17)24/h6-7,10-11,14H,4-5,8-9,12-13,15-16H2,1-3H3
InChIKeyNUXITNFKBNUHQG-UHFFFAOYSA-N
XLogP3.54
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-Tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone
CID 2747308
2-[4-(1-tert-Butyl-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24810973
2-[4-(1,5-Dimethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24812461
3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142418113
ethyl 3-(2-methylbenzyl)-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinecarboxylate
CID 16187578
ethyl 3-(2-methylbenzyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate
CID 16190792
ethyl 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-(2-methylbenzyl)piperidine-3-carboxylate
CID 16190797
Ethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate
CID 20919659
ethyl 3-(3-chlorobenzyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate
CID 24793897
{3-(2,4-difluorobenzyl)-1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}methanol
CID 45180338
3-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide
CID 16189090
2-ethyl-N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N,5-dimethylpyrazole-3-carboxamide
CID 24791660

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-fluorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2-fluorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate (CID 45179560) is ethyl 3-[(2-fluorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-fluorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-fluorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate is CCCc1cc(C(=O)N2CCCC(Cc3ccccc3F)(C(=O)OCC)C2)n(C)n1.
What is the InChIKey of ethyl 3-[(2-fluorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate?
The InChIKey is NUXITNFKBNUHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-4-9-18-14-20(26(3)25-18)21(28)27-13-8-12-23(16-27,22(29)30-5-2)15-17-10-6-7-11-19(17)24/h6-7,10-11,14H,4-5,8-9,12-13,15-16H2,1-3H3.
What are the key properties of ethyl 3-[(2-fluorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate?
ethyl 3-[(2-fluorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-fluorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 45179560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).