(4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone

C15H14Cl3N5O3 — CID 135747983

IUPAC(4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1n[nH]c([N+](=O)[O-])c1Cl)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H14Cl3N5O3/c16-10-2-1-9(7-11(10)17)8-21-3-5-22(6-4-21)15(24)13-12(18)14(20-19-13)23(25)26/h1-2,7H,3-6,8H2,(H,19,20)
InChIKeyHKKZGHCLEMSTSZ-UHFFFAOYSA-N
MW418.67 g/mol
LogP3.24
Rot. Bonds4

About (4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone

(4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 135747983) has the molecular formula C15H14Cl3N5O3 and a molecular weight of 418.67 g/mol. Its IUPAC name is (4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID135747983
Molecular FormulaC15H14Cl3N5O3
Molecular Weight418.67 g/mol
Exact Mass417.02
IUPAC Name(4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1n[nH]c([N+](=O)[O-])c1Cl)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H14Cl3N5O3/c16-10-2-1-9(7-11(10)17)8-21-3-5-22(6-4-21)15(24)13-12(18)14(20-19-13)23(25)26/h1-2,7H,3-6,8H2,(H,19,20)
InChIKeyHKKZGHCLEMSTSZ-UHFFFAOYSA-N
XLogP3.24
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.67
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone
CID 135747979
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone
CID 135748007
[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279327
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515115
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103
(2,4-dichlorophenyl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295205
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515043
(4-bromo-1-ethylpyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279446
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494953
1-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 22194716
6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 75440232
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 19478074

Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone (CID 135747983) is (4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1n[nH]c([N+](=O)[O-])c1Cl)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is HKKZGHCLEMSTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3N5O3/c16-10-2-1-9(7-11(10)17)8-21-3-5-22(6-4-21)15(24)13-12(18)14(20-19-13)23(25)26/h1-2,7H,3-6,8H2,(H,19,20).
What are the key properties of (4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
(4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 418.67 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 135747983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).