3-[1-[(2R)-2-amino-2-phenylethyl]-4-pyrimidin-4-ylpyrazol-3-yl]-5-methylphenol

C22H21N5O — CID 71166755

IUPAC3-[1-[(2R)-2-amino-2-phenylethyl]-4-pyrimidin-4-ylpyrazol-3-yl]-5-methylphenol
SMILESCc1cc(O)cc(-c2nn(C[C@H](N)c3ccccc3)cc2-c2ccncn2)c1
InChIInChI=1S/C22H21N5O/c1-15-9-17(11-18(28)10-15)22-19(21-7-8-24-14-25-21)12-27(26-22)13-20(23)16-5-3-2-4-6-16/h2-12,14,20,28H,13,23H2,1H3/t20-/m0/s1
InChIKeyXFKFZRWQCRFYFO-FQEVSTJZSA-N
MW371.44 g/mol
LogP3.72
Rot. Bonds5

About 3-[1-[(2R)-2-amino-2-phenylethyl]-4-pyrimidin-4-ylpyrazol-3-yl]-5-methylphenol

3-[1-[(2R)-2-amino-2-phenylethyl]-4-pyrimidin-4-ylpyrazol-3-yl]-5-methylphenol (PubChem CID 71166755) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[1-[(2R)-2-amino-2-phenylethyl]-4-pyrimidin-4-ylpyrazol-3-yl]-5-methylphenol.

Molecular Properties

Compound Name3-[1-[(2R)-2-amino-2-phenylethyl]-4-pyrimidin-4-ylpyrazol-3-yl]-5-methylphenol
PubChem CID71166755
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name3-[1-[(2R)-2-amino-2-phenylethyl]-4-pyrimidin-4-ylpyrazol-3-yl]-5-methylphenol
SMILESCc1cc(O)cc(-c2nn(C[C@H](N)c3ccccc3)cc2-c2ccncn2)c1
InChIInChI=1S/C22H21N5O/c1-15-9-17(11-18(28)10-15)22-19(21-7-8-24-14-25-21)12-27(26-22)13-20(23)16-5-3-2-4-6-16/h2-12,14,20,28H,13,23H2,1H3/t20-/m0/s1
InChIKeyXFKFZRWQCRFYFO-FQEVSTJZSA-N
XLogP3.72
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-hydroxy-5-methylphenyl)-4-pyrimidin-4-ylpyrazol-1-yl]acetamide
CID 71166874
6-[3-(3-hydroxy-5-methylphenyl)-4-pyrimidin-4-ylpyrazol-1-yl]pyridine-3-carbonitrile
CID 71166878
4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine
CID 67106419
2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile
CID 45482646
N,N-dimethyl-2-[3-(4-methylphenyl)-4-pyrimidin-4-ylpyrazol-1-yl]ethanamine
CID 141081122
3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol
CID 71166760
4-[3-(3-chloro-5-methoxyphenyl)-1-(3-chloropropyl)pyrazol-4-yl]pyrimidine
CID 68839829
N-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide
CID 45482669
2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane
CID 159768853
2-[3-(3-methoxy-5-methylphenyl)-4-[2-(4-methoxyphenoxy)pyrimidin-4-yl]pyrazol-1-yl]acetamide
CID 155810551
ethane;4-(3-methylphenyl)pyrimidine
CID 144572009
ethane;4-(3-methylphenyl)pyrimidine
CID 178100798

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R)-2-amino-2-phenylethyl]-4-pyrimidin-4-ylpyrazol-3-yl]-5-methylphenol?
The IUPAC name of 3-[1-[(2R)-2-amino-2-phenylethyl]-4-pyrimidin-4-ylpyrazol-3-yl]-5-methylphenol (CID 71166755) is 3-[1-[(2R)-2-amino-2-phenylethyl]-4-pyrimidin-4-ylpyrazol-3-yl]-5-methylphenol.
What is the SMILES notation for 3-[1-[(2R)-2-amino-2-phenylethyl]-4-pyrimidin-4-ylpyrazol-3-yl]-5-methylphenol?
The canonical SMILES for 3-[1-[(2R)-2-amino-2-phenylethyl]-4-pyrimidin-4-ylpyrazol-3-yl]-5-methylphenol is Cc1cc(O)cc(-c2nn(C[C@H](N)c3ccccc3)cc2-c2ccncn2)c1.
What is the InChIKey of 3-[1-[(2R)-2-amino-2-phenylethyl]-4-pyrimidin-4-ylpyrazol-3-yl]-5-methylphenol?
The InChIKey is XFKFZRWQCRFYFO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N5O/c1-15-9-17(11-18(28)10-15)22-19(21-7-8-24-14-25-21)12-27(26-22)13-20(23)16-5-3-2-4-6-16/h2-12,14,20,28H,13,23H2,1H3/t20-/m0/s1.
What are the key properties of 3-[1-[(2R)-2-amino-2-phenylethyl]-4-pyrimidin-4-ylpyrazol-3-yl]-5-methylphenol?
3-[1-[(2R)-2-amino-2-phenylethyl]-4-pyrimidin-4-ylpyrazol-3-yl]-5-methylphenol has a molecular weight of 371.44 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2R)-2-amino-2-phenylethyl]-4-pyrimidin-4-ylpyrazol-3-yl]-5-methylphenol is sourced from PubChem (CID 71166755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).