2-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-6-methylpyrimidin-2-yl]phenol

C26H22N4O — CID 135849006

IUPAC2-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)nc(-c2ccccc2O)n1
InChIInChI=1S/C26H22N4O/c1-18-16-25(28-26(27-18)21-14-8-9-15-24(21)31)30-23(20-12-6-3-7-13-20)17-22(29-30)19-10-4-2-5-11-19/h2-16,23,31H,17H2,1H3/t23-/m0/s1
InChIKeyHKBXOJGFYCXKJH-QHCPKHFHSA-N
MW406.49 g/mol
LogP5.51
Rot. Bonds4

About 2-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-6-methylpyrimidin-2-yl]phenol

2-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-6-methylpyrimidin-2-yl]phenol (PubChem CID 135849006) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-6-methylpyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-6-methylpyrimidin-2-yl]phenol
PubChem CID135849006
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name2-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)nc(-c2ccccc2O)n1
InChIInChI=1S/C26H22N4O/c1-18-16-25(28-26(27-18)21-14-8-9-15-24(21)31)30-23(20-12-6-3-7-13-20)17-22(29-30)19-10-4-2-5-11-19/h2-16,23,31H,17H2,1H3/t23-/m0/s1
InChIKeyHKBXOJGFYCXKJH-QHCPKHFHSA-N
XLogP5.51
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenol
CID 135772224
4-[6-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-phenylpyrimidin-4-yl]morpholine
CID 3425802
2-[2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenol
CID 10764872
2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4,6-diphenylpyrimidine
CID 92844911
(3R)-2-(4-bromophenyl)-3,5-diphenyl-3,4-dihydropyrazole
CID 7071800
4-[5-(4-hydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 166624752
2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol
CID 165420452
2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol
CID 137030213
4-[4-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridine
CID 98593755
2-(3-chloro-4-methylphenyl)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazole
CID 43835715
4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-6-phenylpyrimidine
CID 24807566
4-(3,4-dimethylphenyl)-2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazole;hydrobromide
CID 126478151

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-6-methylpyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-6-methylpyrimidin-2-yl]phenol (CID 135849006) is 2-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-6-methylpyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-6-methylpyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-6-methylpyrimidin-2-yl]phenol is Cc1cc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-6-methylpyrimidin-2-yl]phenol?
The InChIKey is HKBXOJGFYCXKJH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22N4O/c1-18-16-25(28-26(27-18)21-14-8-9-15-24(21)31)30-23(20-12-6-3-7-13-20)17-22(29-30)19-10-4-2-5-11-19/h2-16,23,31H,17H2,1H3/t23-/m0/s1.
What are the key properties of 2-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-6-methylpyrimidin-2-yl]phenol?
2-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-6-methylpyrimidin-2-yl]phenol has a molecular weight of 406.49 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-6-methylpyrimidin-2-yl]phenol is sourced from PubChem (CID 135849006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).