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

C20H22ClN5O2S — CID 55832822

IUPAC1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
SMILESCc1nn(C)c(N2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H22ClN5O2S/c1-14-19(26(27)28)20(23(2)22-14)25-11-9-24(10-12-25)13-15-7-8-18(29-15)16-5-3-4-6-17(16)21/h3-8H,9-13H2,1-2H3
InChIKeyVMARPVIEQVLEKM-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.34
Rot. Bonds5

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

1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine (PubChem CID 55832822) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is 1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine.

Molecular Properties

Compound Name1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
PubChem CID55832822
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC Name1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
SMILESCc1nn(C)c(N2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H22ClN5O2S/c1-14-19(26(27)28)20(23(2)22-14)25-11-9-24(10-12-25)13-15-7-8-18(29-15)16-5-3-4-6-17(16)21/h3-8H,9-13H2,1-2H3
InChIKeyVMARPVIEQVLEKM-UHFFFAOYSA-N
XLogP4.34
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.34
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-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine with MolForge

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

Launch Full Analysis

Related Compounds

1-(1,3-Dimethyl-4-nitropyrazol-5-yl)-4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine
CID 55828351
1-[(2-Chloro-6-fluorophenyl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine
CID 133440504
1-[(E)-3-(4-Chloro-phenyl)-allyl]-4-(2,5-dimethyl-4-nitro-2H-pyrazol-3-yl)-piperazine
CID 66854723
1-[3-(4-Chlorophenyl)prop-2-enyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
CID 66854724
1-[(4-Chlorophenyl)methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
CID 40172834
1-(1,3-Dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine
CID 47072355
5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 47213598
N-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47279725
N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66010861
N-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66016991
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66018966
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019418

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine?
The IUPAC name of 1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine (CID 55832822) is 1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine.
What is the SMILES notation for 1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine?
The canonical SMILES for 1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine is Cc1nn(C)c(N2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine?
The InChIKey is VMARPVIEQVLEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-14-19(26(27)28)20(23(2)22-14)25-11-9-24(10-12-25)13-15-7-8-18(29-15)16-5-3-4-6-17(16)21/h3-8H,9-13H2,1-2H3.
What are the key properties of 1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine?
1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine has a molecular weight of 431.95 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine is sourced from PubChem (CID 55832822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).