(4-chloro-3-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone

C27H23ClFN3O — CID 46704969

IUPAC(4-chloro-3-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(F)c1)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1
InChIInChI=1S/C27H23ClFN3O/c28-23-12-11-21(17-24(23)29)27(33)31-15-13-22(14-16-31)32-26(20-9-5-2-6-10-20)18-25(30-32)19-7-3-1-4-8-19/h1-12,17-18,22H,13-16H2
InChIKeyHCCARWGJUXJFSC-UHFFFAOYSA-N
MW459.95 g/mol
LogP6.49
Rot. Bonds4

About (4-chloro-3-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone

(4-chloro-3-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone (PubChem CID 46704969) has the molecular formula C27H23ClFN3O and a molecular weight of 459.95 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone
PubChem CID46704969
Molecular FormulaC27H23ClFN3O
Molecular Weight459.95 g/mol
Exact Mass459.15
IUPAC Name(4-chloro-3-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(F)c1)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1
InChIInChI=1S/C27H23ClFN3O/c28-23-12-11-21(17-24(23)29)27(33)31-15-13-22(14-16-31)32-26(20-9-5-2-6-10-20)18-25(30-32)19-7-3-1-4-8-19/h1-12,17-18,22H,13-16H2
InChIKeyHCCARWGJUXJFSC-UHFFFAOYSA-N
XLogP6.49
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.95
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-3-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone (CID 46704969) is (4-chloro-3-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone is O=C(c1ccc(Cl)c(F)c1)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1.
What is the InChIKey of (4-chloro-3-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is HCCARWGJUXJFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O/c28-23-12-11-21(17-24(23)29)27(33)31-15-13-22(14-16-31)32-26(20-9-5-2-6-10-20)18-25(30-32)19-7-3-1-4-8-19/h1-12,17-18,22H,13-16H2.
What are the key properties of (4-chloro-3-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone?
(4-chloro-3-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 459.95 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 46704969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).