methyl 4-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzoate

C21H23N5O4 — CID 135885897

IUPACmethyl 4-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)cc1
InChIInChI=1S/C21H23N5O4/c1-12-11-19(28)24-21(22-12)26-14(3)17(13(2)25-26)9-10-18(27)23-16-7-5-15(6-8-16)20(29)30-4/h5-8,11H,9-10H2,1-4H3,(H,23,27)(H,22,24,28)
InChIKeyCWNZNYAEHYUCKK-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.24
Rot. Bonds6

About methyl 4-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzoate

methyl 4-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzoate (PubChem CID 135885897) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is methyl 4-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzoate
PubChem CID135885897
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Namemethyl 4-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)cc1
InChIInChI=1S/C21H23N5O4/c1-12-11-19(28)24-21(22-12)26-14(3)17(13(2)25-26)9-10-18(27)23-16-7-5-15(6-8-16)20(29)30-4/h5-8,11H,9-10H2,1-4H3,(H,23,27)(H,22,24,28)
InChIKeyCWNZNYAEHYUCKK-UHFFFAOYSA-N
XLogP2.24
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzoate with MolForge

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Related Compounds

ethyl 4-({[(1-methyl-1H-pyrazol-3-yl)amino]carbonyl}amino)benzoate
CID 971878
ethyl 4-({[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]carbonyl}amino)benzoate
CID 972049
Propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
CID 2477717
Ethyl 4-{[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]amino}benzoate
CID 3242774
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4802711
4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-benzoic acid butyl ester
CID 9951380
Methyl 4-(3-{3,5-dimethyl-1-[6-(morpholin-4-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanamido)benzoate
CID 16027056
[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16278673
Methyl 4-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate
CID 134142067
methyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 135576722
Methyl 4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido)benzoate
CID 856356
4-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381081

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzoate (CID 135885897) is methyl 4-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)cc1.
What is the InChIKey of methyl 4-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzoate?
The InChIKey is CWNZNYAEHYUCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-12-11-19(28)24-21(22-12)26-14(3)17(13(2)25-26)9-10-18(27)23-16-7-5-15(6-8-16)20(29)30-4/h5-8,11H,9-10H2,1-4H3,(H,23,27)(H,22,24,28).
What are the key properties of methyl 4-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzoate?
methyl 4-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzoate has a molecular weight of 409.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzoate is sourced from PubChem (CID 135885897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).