N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide

C22H19ClN6O3 — CID 55883929

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide
SMILESCN(C(=O)c1cnn(-c2cccc(Cl)c2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H19ClN6O3/c1-27(21(31)15-11-25-29(13-15)17-9-5-8-16(23)10-17)18-19(24)28(22(32)26-20(18)30)12-14-6-3-2-4-7-14/h2-11,13H,12,24H2,1H3,(H,26,30,32)
InChIKeyKTNWWLHSNGFJFH-UHFFFAOYSA-N
MW450.89 g/mol
LogP2.28
Rot. Bonds5

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide (PubChem CID 55883929) has the molecular formula C22H19ClN6O3 and a molecular weight of 450.89 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide
PubChem CID55883929
Molecular FormulaC22H19ClN6O3
Molecular Weight450.89 g/mol
Exact Mass450.12
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide
SMILESCN(C(=O)c1cnn(-c2cccc(Cl)c2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H19ClN6O3/c1-27(21(31)15-11-25-29(13-15)17-9-5-8-16(23)10-17)18-19(24)28(22(32)26-20(18)30)12-14-6-3-2-4-7-14/h2-11,13H,12,24H2,1H3,(H,26,30,32)
InChIKeyKTNWWLHSNGFJFH-UHFFFAOYSA-N
XLogP2.28
TPSA119.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 55882538
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide
CID 55874513
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-ethyl-N-methylbenzamide
CID 7998139
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-methoxy-N-methylbenzamide
CID 8801016
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-(2-methylpropyl)benzamide
CID 4825510
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-chlorobenzamide
CID 4791007
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-methylthiophene-2-carboxamide
CID 55336833
6-amino-1-benzyl-5-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidine-2,4-dione
CID 55387279
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-phenylpyrazole-4-carboxamide
CID 55413295
2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119200852
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-5-(dimethylsulfamoyl)-N-methylbenzamide
CID 55336680
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide
CID 55336893

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide (CID 55883929) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide is CN(C(=O)c1cnn(-c2cccc(Cl)c2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide?
The InChIKey is KTNWWLHSNGFJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O3/c1-27(21(31)15-11-25-29(13-15)17-9-5-8-16(23)10-17)18-19(24)28(22(32)26-20(18)30)12-14-6-3-2-4-7-14/h2-11,13H,12,24H2,1H3,(H,26,30,32).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide has a molecular weight of 450.89 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 55883929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).