[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone

C22H29FN4O2 — CID 46957535

IUPAC[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)C3(c4cccc(F)c4)CCOCC3)CC2)cn1
InChIInChI=1S/C22H29FN4O2/c1-2-27-17-18(15-24-27)16-25-8-10-26(11-9-25)21(28)22(6-12-29-13-7-22)19-4-3-5-20(23)14-19/h3-5,14-15,17H,2,6-13,16H2,1H3
InChIKeyAKEFCNDRHQNTFN-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.43
Rot. Bonds5

About [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone

[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone (PubChem CID 46957535) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
PubChem CID46957535
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Name[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)C3(c4cccc(F)c4)CCOCC3)CC2)cn1
InChIInChI=1S/C22H29FN4O2/c1-2-27-17-18(15-24-27)16-25-8-10-26(11-9-25)21(28)22(6-12-29-13-7-22)19-4-3-5-20(23)14-19/h3-5,14-15,17H,2,6-13,16H2,1H3
InChIKeyAKEFCNDRHQNTFN-UHFFFAOYSA-N
XLogP2.43
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-ethylpyrazol-4-yl)-1-[4-(3-fluorophenyl)oxane-4-carbonyl]piperidine-4-carboxamide
CID 86973542
[4-(3-fluorophenyl)oxan-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 76870125
[1-(3-fluorophenyl)cyclopentyl]-morpholin-4-ylmethanone
CID 112762933
[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 60582798
[1-(3-fluorophenyl)cyclopentyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 55339053
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 124589559
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120658609
[1-(3-fluorophenyl)cyclobutyl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95606984
[4-(3-fluorophenyl)oxan-4-yl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97077235
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 71976708
[1-(3-fluorophenyl)cyclopentyl]-(4-methylpiperazin-1-yl)methanone
CID 112759609
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120818399

Frequently Asked Questions

What is the IUPAC name of [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone?
The IUPAC name of [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone (CID 46957535) is [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone.
What is the SMILES notation for [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone?
The canonical SMILES for [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone is CCn1cc(CN2CCN(C(=O)C3(c4cccc(F)c4)CCOCC3)CC2)cn1.
What is the InChIKey of [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone?
The InChIKey is AKEFCNDRHQNTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-2-27-17-18(15-24-27)16-25-8-10-26(11-9-25)21(28)22(6-12-29-13-7-22)19-4-3-5-20(23)14-19/h3-5,14-15,17H,2,6-13,16H2,1H3.
What are the key properties of [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone?
[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone has a molecular weight of 400.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone is sourced from PubChem (CID 46957535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).