1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine

C20H22FN5O2S — CID 55828351

IUPAC1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine
SMILESCc1nn(C)c(N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H22FN5O2S/c1-14-19(26(27)28)20(23(2)22-14)25-10-8-24(9-11-25)13-17-6-7-18(29-17)15-4-3-5-16(21)12-15/h3-7,12H,8-11,13H2,1-2H3
InChIKeyRIXRITHACKPWDO-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.83
Rot. Bonds5

About 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine

1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine (PubChem CID 55828351) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine
PubChem CID55828351
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine
SMILESCc1nn(C)c(N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H22FN5O2S/c1-14-19(26(27)28)20(23(2)22-14)25-10-8-24(9-11-25)13-17-6-7-18(29-17)15-4-3-5-16(21)12-15/h3-7,12H,8-11,13H2,1-2H3
InChIKeyRIXRITHACKPWDO-UHFFFAOYSA-N
XLogP3.83
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.83
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'}

Analyze 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine?
The IUPAC name of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine (CID 55828351) is 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine.
What is the SMILES notation for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine?
The canonical SMILES for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine is Cc1nn(C)c(N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine?
The InChIKey is RIXRITHACKPWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-14-19(26(27)28)20(23(2)22-14)25-10-8-24(9-11-25)13-17-6-7-18(29-17)15-4-3-5-16(21)12-15/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine?
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine has a molecular weight of 415.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine is sourced from PubChem (CID 55828351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).