N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide

C22H25N7O3 — CID 142577814

IUPACN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide
SMILESCCCn1cc(C(=O)NCc2ccc(Cn3c(=O)[nH]c(=O)c4c3ncn4CC)cc2)cn1
InChIInChI=1S/C22H25N7O3/c1-3-9-28-13-17(11-25-28)20(30)23-10-15-5-7-16(8-6-15)12-29-19-18(21(31)26-22(29)32)27(4-2)14-24-19/h5-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,23,30)(H,26,31,32)
InChIKeyLDWLYYSXPFPKMI-UHFFFAOYSA-N
MW435.49 g/mol
LogP1.49
Rot. Bonds8

About N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide

N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide (PubChem CID 142577814) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide
PubChem CID142577814
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC NameN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide
SMILESCCCn1cc(C(=O)NCc2ccc(Cn3c(=O)[nH]c(=O)c4c3ncn4CC)cc2)cn1
InChIInChI=1S/C22H25N7O3/c1-3-9-28-13-17(11-25-28)20(30)23-10-15-5-7-16(8-6-15)12-29-19-18(21(31)26-22(29)32)27(4-2)14-24-19/h5-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,23,30)(H,26,31,32)
InChIKeyLDWLYYSXPFPKMI-UHFFFAOYSA-N
XLogP1.49
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide
CID 155356344
3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
CID 155356453
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide
CID 142577823
N-[3-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methylsulfamoyl]phenyl]acetamide
CID 142577864
3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
CID 155356459
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide
CID 142577883
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide
CID 142577822
1-benzyl-N-[[4-(diethylaminomethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 24504538
N-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide
CID 139517188
2-[4-[2-[(1-propylpyrazole-4-carbonyl)amino]ethyl]phenoxy]acetic acid
CID 120529046
7-(3-aminopropyl)-3-ethylpurine-2,6-dione
CID 82465591
1-(1-propylpyrazol-4-yl)hexan-1-one
CID 114963851

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide?
The IUPAC name of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide (CID 142577814) is N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide?
The canonical SMILES for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide is CCCn1cc(C(=O)NCc2ccc(Cn3c(=O)[nH]c(=O)c4c3ncn4CC)cc2)cn1.
What is the InChIKey of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide?
The InChIKey is LDWLYYSXPFPKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-3-9-28-13-17(11-25-28)20(30)23-10-15-5-7-16(8-6-15)12-29-19-18(21(31)26-22(29)32)27(4-2)14-24-19/h5-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,23,30)(H,26,31,32).
What are the key properties of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide?
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide is sourced from PubChem (CID 142577814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).