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

C27H24ClFN4O2 — CID 3962757

IUPAC[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(-c4ccccc4Cl)nn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H24ClFN4O2/c1-35-22-12-10-20(11-13-22)31-14-16-32(17-15-31)27(34)26-18-25(23-4-2-3-5-24(23)28)30-33(26)21-8-6-19(29)7-9-21/h2-13,18H,14-17H2,1H3
InChIKeyDDBGNIFQNHNSNY-UHFFFAOYSA-N
MW490.97 g/mol
LogP5.30
Rot. Bonds5

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

[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 3962757) has the molecular formula C27H24ClFN4O2 and a molecular weight of 490.97 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID3962757
Molecular FormulaC27H24ClFN4O2
Molecular Weight490.97 g/mol
Exact Mass490.16
IUPAC Name[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(-c4ccccc4Cl)nn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H24ClFN4O2/c1-35-22-12-10-20(11-13-22)31-14-16-32(17-15-31)27(34)26-18-25(23-4-2-3-5-24(23)28)30-33(26)21-8-6-19(29)7-9-21/h2-13,18H,14-17H2,1H3
InChIKeyDDBGNIFQNHNSNY-UHFFFAOYSA-N
XLogP5.30
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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CID 89601332
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CID 1234299
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Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 3962757) is [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cc(-c4ccccc4Cl)nn3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is DDBGNIFQNHNSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O2/c1-35-22-12-10-20(11-13-22)31-14-16-32(17-15-31)27(34)26-18-25(23-4-2-3-5-24(23)28)30-33(26)21-8-6-19(29)7-9-21/h2-13,18H,14-17H2,1H3.
What are the key properties of [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 490.97 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3962757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).