(2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

C19H16ClF2N7O3 — CID 30938148

IUPAC(2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H16ClF2N7O3/c20-15-3-1-13(29(31)32)9-14(15)19(30)27-7-5-26(6-8-27)11-18-23-24-25-28(18)12-2-4-16(21)17(22)10-12/h1-4,9-10H,5-8,11H2
InChIKeyYBDUZQNAELROCE-UHFFFAOYSA-N
MW463.83 g/mol
LogP2.46
Rot. Bonds5

About (2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

(2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 30938148) has the molecular formula C19H16ClF2N7O3 and a molecular weight of 463.83 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
PubChem CID30938148
Molecular FormulaC19H16ClF2N7O3
Molecular Weight463.83 g/mol
Exact Mass463.10
IUPAC Name(2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H16ClF2N7O3/c20-15-3-1-13(29(31)32)9-14(15)19(30)27-7-5-26(6-8-27)11-18-23-24-25-28(18)12-2-4-16(21)17(22)10-12/h1-4,9-10H,5-8,11H2
InChIKeyYBDUZQNAELROCE-UHFFFAOYSA-N
XLogP2.46
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.83
LogP ≤ 52.46
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'}

Analyze (2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone 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

(2,5-dichlorophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937577
(3-chlorophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938107
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858208
methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate
CID 30938244
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 30936606
[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 30937585
[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 30938070
[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30938156
ethyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30938052
[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 30937139
[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 30938426
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 30858259

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (CID 30938148) is (2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is YBDUZQNAELROCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N7O3/c20-15-3-1-13(29(31)32)9-14(15)19(30)27-7-5-26(6-8-27)11-18-23-24-25-28(18)12-2-4-16(21)17(22)10-12/h1-4,9-10H,5-8,11H2.
What are the key properties of (2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
(2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 463.83 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30938148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).