[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

C20H21FN4O2S — CID 78880496

IUPAC[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)cc1F
InChIInChI=1S/C20H21FN4O2S/c1-27-18-5-4-14(11-15(18)21)13-24-6-8-25(9-7-24)20(26)17-12-16(22-23-17)19-3-2-10-28-19/h2-5,10-12H,6-9,13H2,1H3,(H,22,23)
InChIKeyOXJPENMKZLHGIL-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.24
Rot. Bonds5

About [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 78880496) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID78880496
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)cc1F
InChIInChI=1S/C20H21FN4O2S/c1-27-18-5-4-14(11-15(18)21)13-24-6-8-25(9-7-24)20(26)17-12-16(22-23-17)19-3-2-10-28-19/h2-5,10-12H,6-9,13H2,1H3,(H,22,23)
InChIKeyOXJPENMKZLHGIL-UHFFFAOYSA-N
XLogP3.24
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-thiophen-2-yl-1H-pyrazol-3-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19514981
(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 39457631
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119834189
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 32767746
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 56814595
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212932
3-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 39457425
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[5-(2-methoxyphenyl)-1,2-oxazol-3-yl]methanone
CID 37317671
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55949675
5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 167752087

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (CID 78880496) is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is COc1ccc(CN2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)cc1F.
What is the InChIKey of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is OXJPENMKZLHGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-27-18-5-4-14(11-15(18)21)13-24-6-8-25(9-7-24)20(26)17-12-16(22-23-17)19-3-2-10-28-19/h2-5,10-12H,6-9,13H2,1H3,(H,22,23).
What are the key properties of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 400.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 78880496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).