[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone

C22H22ClFN4O — CID 42759370

IUPAC[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(-c3ccccc3Cl)nn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22ClFN4O/c1-2-26-11-13-27(14-12-26)22(29)21-15-20(18-5-3-4-6-19(18)23)25-28(21)17-9-7-16(24)8-10-17/h3-10,15H,2,11-14H2,1H3
InChIKeyNLDNKRKDLBKVRR-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.11
Rot. Bonds4

About [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone

[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 42759370) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID42759370
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(-c3ccccc3Cl)nn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22ClFN4O/c1-2-26-11-13-27(14-12-26)22(29)21-15-20(18-5-3-4-6-19(18)23)25-28(21)17-9-7-16(24)8-10-17/h3-10,15H,2,11-14H2,1H3
InChIKeyNLDNKRKDLBKVRR-UHFFFAOYSA-N
XLogP4.11
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
CID 42759373
(4-ethylpiperazin-1-yl)-[3-(2-fluorophenyl)-1-phenylpyrazol-5-yl]methanone
CID 3945293
[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 5031465
[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 5026925
ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42759372
[3-(2-chlorophenyl)-1-(4-chlorophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 42759364
1-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 42759343
[1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6296191
3-(2-chlorophenyl)-N-cyclopropyl-1-(4-fluorophenyl)pyrazole-5-carboxamide
CID 4005097
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 42759340
[3-(2-chlorophenyl)-1-phenylpyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42759317
[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 3971984

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone (CID 42759370) is [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(-c3ccccc3Cl)nn2-c2ccc(F)cc2)CC1.
What is the InChIKey of [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is NLDNKRKDLBKVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-2-26-11-13-27(14-12-26)22(29)21-15-20(18-5-3-4-6-19(18)23)25-28(21)17-9-7-16(24)8-10-17/h3-10,15H,2,11-14H2,1H3.
What are the key properties of [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone?
[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 412.90 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 42759370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).