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

C23H20ClFN4O — CID 45277095

IUPAC[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C23H20ClFN4O/c1-2-11-27-12-14-28(15-13-27)23(30)21-16-22(17-3-5-18(24)6-4-17)29(26-21)20-9-7-19(25)8-10-20/h1,3-10,16H,11-15H2
InChIKeyRLCZDBWKEFWVAI-UHFFFAOYSA-N
MW422.89 g/mol
LogP3.72
Rot. Bonds4

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

[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone (PubChem CID 45277095) has the molecular formula C23H20ClFN4O and a molecular weight of 422.89 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone
PubChem CID45277095
Molecular FormulaC23H20ClFN4O
Molecular Weight422.89 g/mol
Exact Mass422.13
IUPAC Name[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C23H20ClFN4O/c1-2-11-27-12-14-28(15-13-27)23(30)21-16-22(17-3-5-18(24)6-4-17)29(26-21)20-9-7-19(25)8-10-20/h1,3-10,16H,11-15H2
InChIKeyRLCZDBWKEFWVAI-UHFFFAOYSA-N
XLogP3.72
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-piperazin-1-ylmethanone
CID 45276620
1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one
CID 45276937
1,5-bis(4-chlorophenyl)pyrazole-3-carboxylic acid
CID 1477238
[5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 5128071
4-[1-(4-chlorophenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfonamide
CID 162668414
[5-(4-fluorophenyl)-1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 10023598
[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 110299520
[5-(3-chloro-5-fluorophenyl)-1-(5-chloro-3-pyridinyl)pyrazol-3-yl]-piperazin-1-ylmethanone
CID 141365455
[4-(4-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyridin-3-ylpyrazol-3-yl]methanone
CID 53006257
1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]propan-1-one
CID 56642287
[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-3-yl]-morpholin-4-ylmethanone
CID 53067825
(2-amino-5-fluorophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 54905879

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The IUPAC name of [5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone (CID 45277095) is [5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone is C#CCN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of [5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The InChIKey is RLCZDBWKEFWVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O/c1-2-11-27-12-14-28(15-13-27)23(30)21-16-22(17-3-5-18(24)6-4-17)29(26-21)20-9-7-19(25)8-10-20/h1,3-10,16H,11-15H2.
What are the key properties of [5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone has a molecular weight of 422.89 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone is sourced from PubChem (CID 45277095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).