[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]methanone

C27H24ClN3O2 — CID 118111663

IUPAC[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]methanone
SMILESCOc1ccc(-n2nc(C(=O)N3CCC[C@@H]3c3ccccc3Cl)cc2-c2ccccc2)cc1
InChIInChI=1S/C27H24ClN3O2/c1-33-21-15-13-20(14-16-21)31-26(19-8-3-2-4-9-19)18-24(29-31)27(32)30-17-7-12-25(30)22-10-5-6-11-23(22)28/h2-6,8-11,13-16,18,25H,7,12,17H2,1H3/t25-/m1/s1
InChIKeyGNUSAUJPIQKVIT-RUZDIDTESA-N
MW457.96 g/mol
LogP6.18
Rot. Bonds5

About [(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]methanone

[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]methanone (PubChem CID 118111663) has the molecular formula C27H24ClN3O2 and a molecular weight of 457.96 g/mol. Its IUPAC name is [(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]methanone
PubChem CID118111663
Molecular FormulaC27H24ClN3O2
Molecular Weight457.96 g/mol
Exact Mass457.16
IUPAC Name[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]methanone
SMILESCOc1ccc(-n2nc(C(=O)N3CCC[C@@H]3c3ccccc3Cl)cc2-c2ccccc2)cc1
InChIInChI=1S/C27H24ClN3O2/c1-33-21-15-13-20(14-16-21)31-26(19-8-3-2-4-9-19)18-24(29-31)27(32)30-17-7-12-25(30)22-10-5-6-11-23(22)28/h2-6,8-11,13-16,18,25H,7,12,17H2,1H3/t25-/m1/s1
InChIKeyGNUSAUJPIQKVIT-RUZDIDTESA-N
XLogP6.18
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]methanone?
The IUPAC name of [(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]methanone (CID 118111663) is [(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]methanone.
What is the SMILES notation for [(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]methanone?
The canonical SMILES for [(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]methanone is COc1ccc(-n2nc(C(=O)N3CCC[C@@H]3c3ccccc3Cl)cc2-c2ccccc2)cc1.
What is the InChIKey of [(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]methanone?
The InChIKey is GNUSAUJPIQKVIT-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24ClN3O2/c1-33-21-15-13-20(14-16-21)31-26(19-8-3-2-4-9-19)18-24(29-31)27(32)30-17-7-12-25(30)22-10-5-6-11-23(22)28/h2-6,8-11,13-16,18,25H,7,12,17H2,1H3/t25-/m1/s1.
What are the key properties of [(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]methanone?
[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]methanone has a molecular weight of 457.96 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]methanone is sourced from PubChem (CID 118111663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).