[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone

C25H25ClN4O2 — CID 46577742

IUPAC[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
SMILESCC(C)c1c(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN4O2/c1-16(2)23-20(15-27-30(23)19-9-7-18(26)8-10-19)25(31)29-13-11-17(12-14-29)24-28-21-5-3-4-6-22(21)32-24/h3-10,15-17H,11-14H2,1-2H3
InChIKeyDRLMREYMNXUYHV-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.81
Rot. Bonds4

About [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone (PubChem CID 46577742) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
PubChem CID46577742
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
SMILESCC(C)c1c(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN4O2/c1-16(2)23-20(15-27-30(23)19-9-7-18(26)8-10-19)25(31)29-13-11-17(12-14-29)24-28-21-5-3-4-6-22(21)32-24/h3-10,15-17H,11-14H2,1-2H3
InChIKeyDRLMREYMNXUYHV-UHFFFAOYSA-N
XLogP5.81
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone (CID 46577742) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone is CC(C)c1c(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone?
The InChIKey is DRLMREYMNXUYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-16(2)23-20(15-27-30(23)19-9-7-18(26)8-10-19)25(31)29-13-11-17(12-14-29)24-28-21-5-3-4-6-22(21)32-24/h3-10,15-17H,11-14H2,1-2H3.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone has a molecular weight of 448.95 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone is sourced from PubChem (CID 46577742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).