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

C24H23ClN4O2 — CID 31889424

IUPAC[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone
SMILESCCc1c(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C24H23ClN4O2/c1-2-21-19(15-26-29(21)18-7-5-6-17(25)14-18)24(30)28-12-10-16(11-13-28)23-27-20-8-3-4-9-22(20)31-23/h3-9,14-16H,2,10-13H2,1H3
InChIKeyQDBQPMQERIJWJY-UHFFFAOYSA-N
MW434.93 g/mol
LogP5.25
Rot. Bonds4

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

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone (PubChem CID 31889424) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone
PubChem CID31889424
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone
SMILESCCc1c(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C24H23ClN4O2/c1-2-21-19(15-26-29(21)18-7-5-6-17(25)14-18)24(30)28-12-10-16(11-13-28)23-27-20-8-3-4-9-22(20)31-23/h3-9,14-16H,2,10-13H2,1H3
InChIKeyQDBQPMQERIJWJY-UHFFFAOYSA-N
XLogP5.25
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 55.25
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-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone (CID 31889424) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone is CCc1c(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone?
The InChIKey is QDBQPMQERIJWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-2-21-19(15-26-29(21)18-7-5-6-17(25)14-18)24(30)28-12-10-16(11-13-28)23-27-20-8-3-4-9-22(20)31-23/h3-9,14-16H,2,10-13H2,1H3.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone has a molecular weight of 434.93 g/mol, XLogP of 5.25, 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-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone is sourced from PubChem (CID 31889424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).