[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone

C15H14Cl2FN5O3 — CID 135747979

IUPAC[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c([N+](=O)[O-])c1Cl)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H14Cl2FN5O3/c16-11-7-10(18)2-1-9(11)8-21-3-5-22(6-4-21)15(24)13-12(17)14(20-19-13)23(25)26/h1-2,7H,3-6,8H2,(H,19,20)
InChIKeyMWPGVNJADTXPOG-UHFFFAOYSA-N
MW402.21 g/mol
LogP2.72
Rot. Bonds4

About [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone (PubChem CID 135747979) has the molecular formula C15H14Cl2FN5O3 and a molecular weight of 402.21 g/mol. Its IUPAC name is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone
PubChem CID135747979
Molecular FormulaC15H14Cl2FN5O3
Molecular Weight402.21 g/mol
Exact Mass401.05
IUPAC Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c([N+](=O)[O-])c1Cl)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H14Cl2FN5O3/c16-11-7-10(18)2-1-9(11)8-21-3-5-22(6-4-21)15(24)13-12(17)14(20-19-13)23(25)26/h1-2,7H,3-6,8H2,(H,19,20)
InChIKeyMWPGVNJADTXPOG-UHFFFAOYSA-N
XLogP2.72
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 52.72
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-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 135747983
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 56817573
(3-aminopyrazin-2-yl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 39009137
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 17249551
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 19279205
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
CID 19536602
(4-bromo-1-ethylpyrazol-5-yl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19478906
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone
CID 19501052
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 19536100
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 19478973
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 119853363

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone?
The IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone (CID 135747979) is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone is O=C(c1n[nH]c([N+](=O)[O-])c1Cl)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone?
The InChIKey is MWPGVNJADTXPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2FN5O3/c16-11-7-10(18)2-1-9(11)8-21-3-5-22(6-4-21)15(24)13-12(17)14(20-19-13)23(25)26/h1-2,7H,3-6,8H2,(H,19,20).
What are the key properties of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone?
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone has a molecular weight of 402.21 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 135747979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).