ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate

C23H27N5O3S — CID 38606807

IUPACethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)CCc3c(C)nc(SC)nc3C)c2)c1C
InChIInChI=1S/C23H27N5O3S/c1-6-31-22(30)20-13-24-28(16(20)4)18-9-7-8-17(12-18)27-21(29)11-10-19-14(2)25-23(32-5)26-15(19)3/h7-9,12-13H,6,10-11H2,1-5H3,(H,27,29)
InChIKeyBFHWWVCHJBEMFO-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.06
Rot. Bonds8

About ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 38606807) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID38606807
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Nameethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)CCc3c(C)nc(SC)nc3C)c2)c1C
InChIInChI=1S/C23H27N5O3S/c1-6-31-22(30)20-13-24-28(16(20)4)18-9-7-8-17(12-18)27-21(29)11-10-19-14(2)25-23(32-5)26-15(19)3/h7-9,12-13H,6,10-11H2,1-5H3,(H,27,29)
InChIKeyBFHWWVCHJBEMFO-UHFFFAOYSA-N
XLogP4.06
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
CID 119294307
ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate
CID 119732428
ethyl 1-[3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate
CID 38606446
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
CID 56507566
ethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate
CID 33256895
ethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 43068484
N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 39131647
ethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate
CID 39966286
ethyl 5-methyl-1-[3-(pyrazine-2-carbonylamino)phenyl]pyrazole-4-carboxylate
CID 43068470
ethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
CID 119294325
ethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate
CID 51116612
3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 17407813

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate (CID 38606807) is ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(NC(=O)CCc3c(C)nc(SC)nc3C)c2)c1C.
What is the InChIKey of ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is BFHWWVCHJBEMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-6-31-22(30)20-13-24-28(16(20)4)18-9-7-8-17(12-18)27-21(29)11-10-19-14(2)25-23(32-5)26-15(19)3/h7-9,12-13H,6,10-11H2,1-5H3,(H,27,29).
What are the key properties of ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 453.57 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 38606807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).