1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine

C17H21ClFN5O2 — CID 133440504

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine
SMILESCCc1nn(C)c(N2CCN(Cc3c(F)cccc3Cl)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H21ClFN5O2/c1-3-15-16(24(25)26)17(21(2)20-15)23-9-7-22(8-10-23)11-12-13(18)5-4-6-14(12)19/h4-6H,3,7-11H2,1-2H3
InChIKeyQQOMCNUFJAEJEK-UHFFFAOYSA-N
MW381.84 g/mol
LogP3.01
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine

1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine (PubChem CID 133440504) has the molecular formula C17H21ClFN5O2 and a molecular weight of 381.84 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine
PubChem CID133440504
Molecular FormulaC17H21ClFN5O2
Molecular Weight381.84 g/mol
Exact Mass381.14
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine
SMILESCCc1nn(C)c(N2CCN(Cc3c(F)cccc3Cl)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H21ClFN5O2/c1-3-15-16(24(25)26)17(21(2)20-15)23-9-7-22(8-10-23)11-12-13(18)5-4-6-14(12)19/h4-6H,3,7-11H2,1-2H3
InChIKeyQQOMCNUFJAEJEK-UHFFFAOYSA-N
XLogP3.01
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine (CID 133440504) is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine is CCc1nn(C)c(N2CCN(Cc3c(F)cccc3Cl)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine?
The InChIKey is QQOMCNUFJAEJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O2/c1-3-15-16(24(25)26)17(21(2)20-15)23-9-7-22(8-10-23)11-12-13(18)5-4-6-14(12)19/h4-6H,3,7-11H2,1-2H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine?
1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine has a molecular weight of 381.84 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine is sourced from PubChem (CID 133440504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).