[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone

C20H19F2N5O3S — CID 19496711

IUPAC[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
SMILESO=C(c1cc(Cn2ccc([N+](=O)[O-])n2)cs1)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C20H19F2N5O3S/c21-16-3-1-2-15(19(16)22)12-24-6-8-25(9-7-24)20(28)17-10-14(13-31-17)11-26-5-4-18(23-26)27(29)30/h1-5,10,13H,6-9,11-12H2
InChIKeyMWAYTHGNWYXIOV-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.14
Rot. Bonds6

About [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone

[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone (PubChem CID 19496711) has the molecular formula C20H19F2N5O3S and a molecular weight of 447.47 g/mol. Its IUPAC name is [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
PubChem CID19496711
Molecular FormulaC20H19F2N5O3S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
SMILESO=C(c1cc(Cn2ccc([N+](=O)[O-])n2)cs1)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C20H19F2N5O3S/c21-16-3-1-2-15(19(16)22)12-24-6-8-25(9-7-24)20(28)17-10-14(13-31-17)11-26-5-4-18(23-26)27(29)30/h1-5,10,13H,6-9,11-12H2
InChIKeyMWAYTHGNWYXIOV-UHFFFAOYSA-N
XLogP3.14
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496740
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496737
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone
CID 19496869
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496649
[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19505198
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491146
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496642
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 19531543
(4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride
CID 53351503
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone
CID 19496872
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19292852
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496641

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?
The IUPAC name of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone (CID 19496711) is [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?
The canonical SMILES for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone is O=C(c1cc(Cn2ccc([N+](=O)[O-])n2)cs1)N1CCN(Cc2cccc(F)c2F)CC1.
What is the InChIKey of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?
The InChIKey is MWAYTHGNWYXIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O3S/c21-16-3-1-2-15(19(16)22)12-24-6-8-25(9-7-24)20(28)17-10-14(13-31-17)11-26-5-4-18(23-26)27(29)30/h1-5,10,13H,6-9,11-12H2.
What are the key properties of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone has a molecular weight of 447.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19496711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).