N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide

C23H24ClN5O2 — CID 47084057

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1cc(C)n(Cc2cccc(C(=O)Nc3ccc(N4CCNC(=O)C4)c(Cl)c3)c2)n1
InChIInChI=1S/C23H24ClN5O2/c1-15-10-16(2)29(27-15)13-17-4-3-5-18(11-17)23(31)26-19-6-7-21(20(24)12-19)28-9-8-25-22(30)14-28/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyMKPSLOKXSOAHMX-UHFFFAOYSA-N
MW437.93 g/mol
LogP3.39
Rot. Bonds5

About N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide (PubChem CID 47084057) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
PubChem CID47084057
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1cc(C)n(Cc2cccc(C(=O)Nc3ccc(N4CCNC(=O)C4)c(Cl)c3)c2)n1
InChIInChI=1S/C23H24ClN5O2/c1-15-10-16(2)29(27-15)13-17-4-3-5-18(11-17)23(31)26-19-6-7-21(20(24)12-19)28-9-8-25-22(30)14-28/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyMKPSLOKXSOAHMX-UHFFFAOYSA-N
XLogP3.39
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 55763705
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 46467787
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(difluoromethoxy)benzamide
CID 55661796
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 55710849
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55661860
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
2-benzoyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 60510122
N-[4-(2-amino-2-oxoethyl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 47084051
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55850883
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 78883751

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide (CID 47084057) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide is Cc1cc(C)n(Cc2cccc(C(=O)Nc3ccc(N4CCNC(=O)C4)c(Cl)c3)c2)n1.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The InChIKey is MKPSLOKXSOAHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-15-10-16(2)29(27-15)13-17-4-3-5-18(11-17)23(31)26-19-6-7-21(20(24)12-19)28-9-8-25-22(30)14-28/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide has a molecular weight of 437.93 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 47084057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).