N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide

C21H22N4O3S — CID 42434531

IUPACN-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide
SMILESO=C(Cn1cc(NC(=O)CSc2ccccc2)cn1)NCCc1ccc(O)cc1
InChIInChI=1S/C21H22N4O3S/c26-18-8-6-16(7-9-18)10-11-22-20(27)14-25-13-17(12-23-25)24-21(28)15-29-19-4-2-1-3-5-19/h1-9,12-13,26H,10-11,14-15H2,(H,22,27)(H,24,28)
InChIKeyXUECSCOOCOKDKM-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.68
Rot. Bonds9

About N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide

N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide (PubChem CID 42434531) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide
PubChem CID42434531
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide
SMILESO=C(Cn1cc(NC(=O)CSc2ccccc2)cn1)NCCc1ccc(O)cc1
InChIInChI=1S/C21H22N4O3S/c26-18-8-6-16(7-9-18)10-11-22-20(27)14-25-13-17(12-23-25)24-21(28)15-29-19-4-2-1-3-5-19/h1-9,12-13,26H,10-11,14-15H2,(H,22,27)(H,24,28)
InChIKeyXUECSCOOCOKDKM-UHFFFAOYSA-N
XLogP2.68
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide
CID 126465127
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylsulfanylacetamide
CID 35521362
2-[4-(2-phenylethylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 61191990
N-[2-[4-[amino(hydroxy)methyl]phenyl]ethyl]-2-phenylsulfanylacetamide
CID 90126046
N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide
CID 26275525
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide
CID 26349215
N-(3-phenylpropyl)-2-phenylsulfanylacetamide
CID 2098867
2-(3-hydroxyphenyl)sulfanyl-N-(2-phenylethyl)acetamide
CID 104590197
N-(1-benzylpyrazol-4-yl)-2-(4-chloropyrazol-1-yl)acetamide
CID 19397538
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylacetamide
CID 11857553
N-(1-benzylpyrazol-4-yl)-3-(4-chlorophenyl)propanamide
CID 35531704
2-[4-[[2-(2-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid
CID 61017710

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide (CID 42434531) is N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide is O=C(Cn1cc(NC(=O)CSc2ccccc2)cn1)NCCc1ccc(O)cc1.
What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide?
The InChIKey is XUECSCOOCOKDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c26-18-8-6-16(7-9-18)10-11-22-20(27)14-25-13-17(12-23-25)24-21(28)15-29-19-4-2-1-3-5-19/h1-9,12-13,26H,10-11,14-15H2,(H,22,27)(H,24,28).
What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide?
N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 42434531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).