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

C20H19Cl2N5O3S — CID 19494953

IUPAC[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
SMILESO=C(c1cc(Cn2cc([N+](=O)[O-])cn2)cs1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H19Cl2N5O3S/c21-17-2-1-14(7-18(17)22)10-24-3-5-25(6-4-24)20(28)19-8-15(13-31-19)11-26-12-16(9-23-26)27(29)30/h1-2,7-9,12-13H,3-6,10-11H2
InChIKeyZIQYXBAROUZTPZ-UHFFFAOYSA-N
MW480.38 g/mol
LogP4.17
Rot. Bonds6

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

[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone (PubChem CID 19494953) has the molecular formula C20H19Cl2N5O3S and a molecular weight of 480.38 g/mol. Its IUPAC name is [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
PubChem CID19494953
Molecular FormulaC20H19Cl2N5O3S
Molecular Weight480.38 g/mol
Exact Mass479.06
IUPAC Name[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
SMILESO=C(c1cc(Cn2cc([N+](=O)[O-])cn2)cs1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H19Cl2N5O3S/c21-17-2-1-14(7-18(17)22)10-24-3-5-25(6-4-24)20(28)19-8-15(13-31-19)11-26-12-16(9-23-26)27(29)30/h1-2,7-9,12-13H,3-6,10-11H2
InChIKeyZIQYXBAROUZTPZ-UHFFFAOYSA-N
XLogP4.17
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 54.17
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-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19325394
[4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19494561
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494498
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496737
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxyphenoxy)methyl]thiophen-2-yl]methanone
CID 19496991
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19493022
(4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone
CID 19497037
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19292852
[4-[(4-chloro-2-methylphenoxy)methyl]thiophen-2-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19486751
4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide
CID 19494898
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496642
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone
CID 135748007

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?
The IUPAC name of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone (CID 19494953) is [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?
The canonical SMILES for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone is O=C(c1cc(Cn2cc([N+](=O)[O-])cn2)cs1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?
The InChIKey is ZIQYXBAROUZTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O3S/c21-17-2-1-14(7-18(17)22)10-24-3-5-25(6-4-24)20(28)19-8-15(13-31-19)11-26-12-16(9-23-26)27(29)30/h1-2,7-9,12-13H,3-6,10-11H2.
What are the key properties of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone has a molecular weight of 480.38 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19494953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).