N-[2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]benzamide

C33H31N5O3 — CID 10187374

IUPACN-[2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3ccccn3)cc2-c2ccc(C(=O)NC(C(N)=O)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C33H31N5O3/c1-33(2,3)24-13-15-25(16-14-24)38-29(20-28(37-38)27-6-4-5-19-35-27)21-7-9-23(10-8-21)32(41)36-30(31(34)40)22-11-17-26(39)18-12-22/h4-20,30,39H,1-3H3,(H2,34,40)(H,36,41)
InChIKeyMCZJCTAHORPXHX-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.56
Rot. Bonds7

About N-[2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]benzamide

N-[2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]benzamide (PubChem CID 10187374) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-[2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]benzamide
PubChem CID10187374
Molecular FormulaC33H31N5O3
Molecular Weight545.64 g/mol
Exact Mass545.24
IUPAC NameN-[2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3ccccn3)cc2-c2ccc(C(=O)NC(C(N)=O)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C33H31N5O3/c1-33(2,3)24-13-15-25(16-14-24)38-29(20-28(37-38)27-6-4-5-19-35-27)21-7-9-23(10-8-21)32(41)36-30(31(34)40)22-11-17-26(39)18-12-22/h4-20,30,39H,1-3H3,(H2,34,40)(H,36,41)
InChIKeyMCZJCTAHORPXHX-UHFFFAOYSA-N
XLogP5.56
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]benzamide?
The IUPAC name of N-[2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]benzamide (CID 10187374) is N-[2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]benzamide.
What is the SMILES notation for N-[2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]benzamide?
The canonical SMILES for N-[2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]benzamide is CC(C)(C)c1ccc(-n2nc(-c3ccccn3)cc2-c2ccc(C(=O)NC(C(N)=O)c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of N-[2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]benzamide?
The InChIKey is MCZJCTAHORPXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c1-33(2,3)24-13-15-25(16-14-24)38-29(20-28(37-38)27-6-4-5-19-35-27)21-7-9-23(10-8-21)32(41)36-30(31(34)40)22-11-17-26(39)18-12-22/h4-20,30,39H,1-3H3,(H2,34,40)(H,36,41).
What are the key properties of N-[2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]benzamide?
N-[2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]benzamide has a molecular weight of 545.64 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-4-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 10187374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).