2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide

C22H21N5O3 — CID 122177912

IUPAC2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
SMILESCN(Cc1ccc(-n2cccn2)cc1)C(=O)c1ccccc1N1CCC(=O)NC1=O
InChIInChI=1S/C22H21N5O3/c1-25(15-16-7-9-17(10-8-16)27-13-4-12-23-27)21(29)18-5-2-3-6-19(18)26-14-11-20(28)24-22(26)30/h2-10,12-13H,11,14-15H2,1H3,(H,24,28,30)
InChIKeyQHQRCTYUCMRVCP-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.59
Rot. Bonds5

About 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide

2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide (PubChem CID 122177912) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
PubChem CID122177912
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
SMILESCN(Cc1ccc(-n2cccn2)cc1)C(=O)c1ccccc1N1CCC(=O)NC1=O
InChIInChI=1S/C22H21N5O3/c1-25(15-16-7-9-17(10-8-16)27-13-4-12-23-27)21(29)18-5-2-3-6-19(18)26-14-11-20(28)24-22(26)30/h2-10,12-13H,11,14-15H2,1H3,(H,24,28,30)
InChIKeyQHQRCTYUCMRVCP-UHFFFAOYSA-N
XLogP2.59
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide with MolForge

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Related Compounds

1-ethyl-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrazole-4-carboxamide
CID 19477921
(2S)-2-amino-3-hydroxy-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide;hydrochloride
CID 154894262
N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide
CID 70711180
2-(cyclopropylmethylsulfanyl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
CID 70786327
N-methyl-2-methylsulfanyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-5-carboxamide
CID 70714246
N,7-dimethyl-4-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]chromene-2-carboxamide
CID 70777675
N-methyl-3-pyrazol-1-yl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide
CID 70746658
N-methyl-4-(1H-pyrazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 56882809
4-chloro-N,1-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrazole-3-carboxamide
CID 19277952
N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-4-[(3R)-pyrrolidin-3-yl]benzamide
CID 95862314
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 8968015
1-[(4-hydroxyphenyl)methyl]-1-methyl-3-(2-pyrazol-1-ylphenyl)urea
CID 47040862

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide (CID 122177912) is 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide.
What is the SMILES notation for 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide is CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1ccccc1N1CCC(=O)NC1=O.
What is the InChIKey of 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The InChIKey is QHQRCTYUCMRVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-25(15-16-7-9-17(10-8-16)27-13-4-12-23-27)21(29)18-5-2-3-6-19(18)26-14-11-20(28)24-22(26)30/h2-10,12-13H,11,14-15H2,1H3,(H,24,28,30).
What are the key properties of 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide has a molecular weight of 403.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide is sourced from PubChem (CID 122177912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).