ethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate

C23H22ClFN4O3 — CID 42759373

IUPACethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3ccccc3Cl)nn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C23H22ClFN4O3/c1-2-32-23(31)28-13-11-27(12-14-28)22(30)21-15-20(18-5-3-4-6-19(18)24)26-29(21)17-9-7-16(25)8-10-17/h3-10,15H,2,11-14H2,1H3
InChIKeyOCLRAKMQCQUEOU-UHFFFAOYSA-N
MW456.91 g/mol
LogP4.25
Rot. Bonds4

About ethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate

ethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 42759373) has the molecular formula C23H22ClFN4O3 and a molecular weight of 456.91 g/mol. Its IUPAC name is ethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID42759373
Molecular FormulaC23H22ClFN4O3
Molecular Weight456.91 g/mol
Exact Mass456.14
IUPAC Nameethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3ccccc3Cl)nn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C23H22ClFN4O3/c1-2-32-23(31)28-13-11-27(12-14-28)22(30)21-15-20(18-5-3-4-6-19(18)24)26-29(21)17-9-7-16(25)8-10-17/h3-10,15H,2,11-14H2,1H3
InChIKeyOCLRAKMQCQUEOU-UHFFFAOYSA-N
XLogP4.25
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42759370
[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 5031465
ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42759372
[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 5026925
[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
[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42759339
[3-(2-chlorophenyl)-1-(3-chlorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42662575
[3-(2-chlorophenyl)-1-(3-methylphenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 3878165
(4-ethylpiperazin-1-yl)-[3-(2-fluorophenyl)-1-phenylpyrazol-5-yl]methanone
CID 3945293
3-(2-chlorophenyl)-N-cyclopropyl-1-(4-fluorophenyl)pyrazole-5-carboxamide
CID 4005097
[3-(2-chlorophenyl)-1-phenylpyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42759317

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate (CID 42759373) is ethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(-c3ccccc3Cl)nn2-c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is OCLRAKMQCQUEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c1-2-32-23(31)28-13-11-27(12-14-28)22(30)21-15-20(18-5-3-4-6-19(18)24)26-29(21)17-9-7-16(25)8-10-17/h3-10,15H,2,11-14H2,1H3.
What are the key properties of ethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 456.91 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 42759373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).