N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide

C28H31N5O3 — CID 72688847

IUPACN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide
SMILESCC(=O)N1CCN(C(=O)CCNC(=O)C=Cc2cn(Cc3ccccc3)nc2-c2ccccc2)CC1
InChIInChI=1S/C28H31N5O3/c1-22(34)31-16-18-32(19-17-31)27(36)14-15-29-26(35)13-12-25-21-33(20-23-8-4-2-5-9-23)30-28(25)24-10-6-3-7-11-24/h2-13,21H,14-20H2,1H3,(H,29,35)
InChIKeyCZOKOIHTURHLMC-UHFFFAOYSA-N
MW485.59 g/mol
LogP2.81
Rot. Bonds8

About N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide

N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 72688847) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID72688847
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC NameN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide
SMILESCC(=O)N1CCN(C(=O)CCNC(=O)C=Cc2cn(Cc3ccccc3)nc2-c2ccccc2)CC1
InChIInChI=1S/C28H31N5O3/c1-22(34)31-16-18-32(19-17-31)27(36)14-15-29-26(35)13-12-25-21-33(20-23-8-4-2-5-9-23)30-28(25)24-10-6-3-7-11-24/h2-13,21H,14-20H2,1H3,(H,29,35)
InChIKeyCZOKOIHTURHLMC-UHFFFAOYSA-N
XLogP2.81
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide (CID 72688847) is N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide is CC(=O)N1CCN(C(=O)CCNC(=O)C=Cc2cn(Cc3ccccc3)nc2-c2ccccc2)CC1.
What is the InChIKey of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is CZOKOIHTURHLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-22(34)31-16-18-32(19-17-31)27(36)14-15-29-26(35)13-12-25-21-33(20-23-8-4-2-5-9-23)30-28(25)24-10-6-3-7-11-24/h2-13,21H,14-20H2,1H3,(H,29,35).
What are the key properties of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide?
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 485.59 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 72688847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).