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

C21H22FN5O3S — CID 19496649

IUPAC[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
SMILESCc1cc([N+](=O)[O-])nn1Cc1csc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H22FN5O3S/c1-15-9-20(27(29)30)23-26(15)13-17-11-19(31-14-17)21(28)25-7-5-24(6-8-25)12-16-3-2-4-18(22)10-16/h2-4,9-11,14H,5-8,12-13H2,1H3
InChIKeyUYKMWLIPGKCVAU-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.31
Rot. Bonds6

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

[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone (PubChem CID 19496649) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
PubChem CID19496649
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
SMILESCc1cc([N+](=O)[O-])nn1Cc1csc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H22FN5O3S/c1-15-9-20(27(29)30)23-26(15)13-17-11-19(31-14-17)21(28)25-7-5-24(6-8-25)12-16-3-2-4-18(22)10-16/h2-4,9-11,14H,5-8,12-13H2,1H3
InChIKeyUYKMWLIPGKCVAU-UHFFFAOYSA-N
XLogP3.31
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.31
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-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496642
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496641
[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
N-(2,5-difluorophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496597
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496711
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496740
[4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19471516
1-(4-benzylpiperazin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 671632
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
CID 19279160
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 828777
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19503403

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?
The IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone (CID 19496649) is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?
The canonical SMILES for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone is Cc1cc([N+](=O)[O-])nn1Cc1csc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1.
What is the InChIKey of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?
The InChIKey is UYKMWLIPGKCVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-15-9-20(27(29)30)23-26(15)13-17-11-19(31-14-17)21(28)25-7-5-24(6-8-25)12-16-3-2-4-18(22)10-16/h2-4,9-11,14H,5-8,12-13H2,1H3.
What are the key properties of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone?
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone has a molecular weight of 443.50 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19496649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).