2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine

C23H25N7O2S — CID 118072831

IUPAC2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn([C@@H]5CCCN(S(C)(=O)=O)C5)c4)cn3)c2)cn1
InChIInChI=1S/C23H25N7O2S/c1-28-14-20(12-26-28)17-5-3-6-18(9-17)23-24-10-19(11-25-23)21-13-27-30(15-21)22-7-4-8-29(16-22)33(2,31)32/h3,5-6,9-15,22H,4,7-8,16H2,1-2H3/t22-/m1/s1
InChIKeyZCSYEOLESXYGQT-JOCHJYFZSA-N
MW463.57 g/mol
LogP3.00
Rot. Bonds5

About 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine

2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine (PubChem CID 118072831) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine.

Molecular Properties

Compound Name2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine
PubChem CID118072831
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn([C@@H]5CCCN(S(C)(=O)=O)C5)c4)cn3)c2)cn1
InChIInChI=1S/C23H25N7O2S/c1-28-14-20(12-26-28)17-5-3-6-18(9-17)23-24-10-19(11-25-23)21-13-27-30(15-21)22-7-4-8-29(16-22)33(2,31)32/h3,5-6,9-15,22H,4,7-8,16H2,1-2H3/t22-/m1/s1
InChIKeyZCSYEOLESXYGQT-JOCHJYFZSA-N
XLogP3.00
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine?
The IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine (CID 118072831) is 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine.
What is the SMILES notation for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine?
The canonical SMILES for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine is Cn1cc(-c2cccc(-c3ncc(-c4cnn([C@@H]5CCCN(S(C)(=O)=O)C5)c4)cn3)c2)cn1.
What is the InChIKey of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine?
The InChIKey is ZCSYEOLESXYGQT-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H25N7O2S/c1-28-14-20(12-26-28)17-5-3-6-18(9-17)23-24-10-19(11-25-23)21-13-27-30(15-21)22-7-4-8-29(16-22)33(2,31)32/h3,5-6,9-15,22H,4,7-8,16H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine?
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine has a molecular weight of 463.57 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine is sourced from PubChem (CID 118072831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).