ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate

C26H25N5O3S — CID 46304933

IUPACethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(CC)Sc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C26H25N5O3S/c1-3-22(35-23-15-21(27-17-28-23)18-11-7-5-8-12-18)25(32)30-24-20(26(33)34-4-2)16-29-31(24)19-13-9-6-10-14-19/h5-17,22H,3-4H2,1-2H3,(H,30,32)
InChIKeyBAUSQMKHMWBTIX-UHFFFAOYSA-N
MW487.59 g/mol
LogP5.02
Rot. Bonds9

About ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate

ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate (PubChem CID 46304933) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate
PubChem CID46304933
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Nameethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(CC)Sc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C26H25N5O3S/c1-3-22(35-23-15-21(27-17-28-23)18-11-7-5-8-12-18)25(32)30-24-20(26(33)34-4-2)16-29-31(24)19-13-9-6-10-14-19/h5-17,22H,3-4H2,1-2H3,(H,30,32)
InChIKeyBAUSQMKHMWBTIX-UHFFFAOYSA-N
XLogP5.02
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305026
ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate
CID 46303890
N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304908
ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46305021
N-(2-fluorophenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300902
N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300903
N-(4-cyano-1-phenylpyrazol-5-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304853
ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4622223
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 5-[[2-(3-methylphenoxy)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108738717
ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
CID 46304876
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate (CID 46304933) is ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(CC)Sc1cc(-c2ccccc2)ncn1.
What is the InChIKey of ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate?
The InChIKey is BAUSQMKHMWBTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-3-22(35-23-15-21(27-17-28-23)18-11-7-5-8-12-18)25(32)30-24-20(26(33)34-4-2)16-29-31(24)19-13-9-6-10-14-19/h5-17,22H,3-4H2,1-2H3,(H,30,32).
What are the key properties of ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate?
ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate has a molecular weight of 487.59 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate is sourced from PubChem (CID 46304933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).