[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone

C17H20ClFN4O — CID 19279205

IUPAC[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)n1
InChIInChI=1S/C17H20ClFN4O/c1-2-23-6-5-16(20-23)17(24)22-9-7-21(8-10-22)12-13-3-4-14(19)11-15(13)18/h3-6,11H,2,7-10,12H2,1H3
InChIKeyVVPSUWIVBZYRTF-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.65
Rot. Bonds4

About [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone (PubChem CID 19279205) has the molecular formula C17H20ClFN4O and a molecular weight of 350.83 g/mol. Its IUPAC name is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone
PubChem CID19279205
Molecular FormulaC17H20ClFN4O
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)n1
InChIInChI=1S/C17H20ClFN4O/c1-2-23-6-5-16(20-23)17(24)22-9-7-21(8-10-22)12-13-3-4-14(19)11-15(13)18/h3-6,11H,2,7-10,12H2,1H3
InChIKeyVVPSUWIVBZYRTF-UHFFFAOYSA-N
XLogP2.65
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-ethylpyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19279210
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-methoxyphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473034
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 56817573
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 19279232
(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]-(2-fluorophenyl)methanone
CID 17249551
[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
[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472649
(3-aminopyrazin-2-yl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 39009137
(1-ethylpyrazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19279222

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
The IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone (CID 19279205) is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone is CCn1ccc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)n1.
What is the InChIKey of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
The InChIKey is VVPSUWIVBZYRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O/c1-2-23-6-5-16(20-23)17(24)22-9-7-21(8-10-22)12-13-3-4-14(19)11-15(13)18/h3-6,11H,2,7-10,12H2,1H3.
What are the key properties of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone has a molecular weight of 350.83 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 19279205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).