2-chloro-N-[2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide

C24H25ClN4O — CID 24817303

IUPAC2-chloro-N-[2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1Cl
InChIInChI=1S/C24H25ClN4O/c25-22-11-5-4-10-21(22)24(30)27-23-12-15-26-29(23)20-13-17-28(18-14-20)16-6-9-19-7-2-1-3-8-19/h1-12,15,20H,13-14,16-18H2,(H,27,30)/b9-6+
InChIKeyBPNZVQKZOBUSKT-RMKNXTFCSA-N
MW420.94 g/mol
LogP5.14
Rot. Bonds6

About 2-chloro-N-[2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide

2-chloro-N-[2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide (PubChem CID 24817303) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide
PubChem CID24817303
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC Name2-chloro-N-[2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1Cl
InChIInChI=1S/C24H25ClN4O/c25-22-11-5-4-10-21(22)24(30)27-23-12-15-26-29(23)20-13-17-28(18-14-20)16-6-9-19-7-2-1-3-8-19/h1-12,15,20H,13-14,16-18H2,(H,27,30)/b9-6+
InChIKeyBPNZVQKZOBUSKT-RMKNXTFCSA-N
XLogP5.14
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide (CID 24817303) is 2-chloro-N-[2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide is O=C(Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide?
The InChIKey is BPNZVQKZOBUSKT-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H25ClN4O/c25-22-11-5-4-10-21(22)24(30)27-23-12-15-26-29(23)20-13-17-28(18-14-20)16-6-9-19-7-2-1-3-8-19/h1-12,15,20H,13-14,16-18H2,(H,27,30)/b9-6+.
What are the key properties of 2-chloro-N-[2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide?
2-chloro-N-[2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide has a molecular weight of 420.94 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 24817303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).