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

C22H25N5O4S — CID 19496641

IUPAC[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cc(Cn4nc([N+](=O)[O-])cc4C)cs3)CC2)c1
InChIInChI=1S/C22H25N5O4S/c1-16-10-21(27(29)30)23-26(16)14-18-12-20(32-15-18)22(28)25-8-6-24(7-9-25)13-17-4-3-5-19(11-17)31-2/h3-5,10-12,15H,6-9,13-14H2,1-2H3
InChIKeyUVMCZVUGRRZFNI-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.18
Rot. Bonds7

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

[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone (PubChem CID 19496641) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
PubChem CID19496641
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cc(Cn4nc([N+](=O)[O-])cc4C)cs3)CC2)c1
InChIInChI=1S/C22H25N5O4S/c1-16-10-21(27(29)30)23-26(16)14-18-12-20(32-15-18)22(28)25-8-6-24(7-9-25)13-17-4-3-5-19(11-17)31-2/h3-5,10-12,15H,6-9,13-14H2,1-2H3
InChIKeyUVMCZVUGRRZFNI-UHFFFAOYSA-N
XLogP3.18
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496649
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496642
[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19488654
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19498822
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494855
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496737
[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19505248
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19489110
(1,5-dimethyl-4-nitropyrazol-3-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297359
[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19486517
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 166400929
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496740

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?
The IUPAC name of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone (CID 19496641) is [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?
The canonical SMILES for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone is COc1cccc(CN2CCN(C(=O)c3cc(Cn4nc([N+](=O)[O-])cc4C)cs3)CC2)c1.
What is the InChIKey of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?
The InChIKey is UVMCZVUGRRZFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-16-10-21(27(29)30)23-26(16)14-18-12-20(32-15-18)22(28)25-8-6-24(7-9-25)13-17-4-3-5-19(11-17)31-2/h3-5,10-12,15H,6-9,13-14H2,1-2H3.
What are the key properties of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone has a molecular weight of 455.54 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19496641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).