2-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]methyl]-1,3-oxazole

C21H17N7O — CID 72944431

IUPAC2-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]methyl]-1,3-oxazole
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(Cc5ncco5)c4)cn3)c2)cn1
InChIInChI=1S/C21H17N7O/c1-27-12-18(10-25-27)15-3-2-4-16(7-15)21-23-8-17(9-24-21)19-11-26-28(13-19)14-20-22-5-6-29-20/h2-13H,14H2,1H3
InChIKeyMTNXHJQJZFQZRN-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.44
Rot. Bonds5

About 2-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]methyl]-1,3-oxazole

2-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]methyl]-1,3-oxazole (PubChem CID 72944431) has the molecular formula C21H17N7O and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]methyl]-1,3-oxazole
PubChem CID72944431
Molecular FormulaC21H17N7O
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name2-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]methyl]-1,3-oxazole
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(Cc5ncco5)c4)cn3)c2)cn1
InChIInChI=1S/C21H17N7O/c1-27-12-18(10-25-27)15-3-2-4-16(7-15)21-23-8-17(9-24-21)19-11-26-28(13-19)14-20-22-5-6-29-20/h2-13H,14H2,1H3
InChIKeyMTNXHJQJZFQZRN-UHFFFAOYSA-N
XLogP3.44
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 2-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]methyl]-1,3-oxazole (CID 72944431) is 2-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 2-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]methyl]-1,3-oxazole is Cn1cc(-c2cccc(-c3ncc(-c4cnn(Cc5ncco5)c4)cn3)c2)cn1.
What is the InChIKey of 2-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]methyl]-1,3-oxazole?
The InChIKey is MTNXHJQJZFQZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O/c1-27-12-18(10-25-27)15-3-2-4-16(7-15)21-23-8-17(9-24-21)19-11-26-28(13-19)14-20-22-5-6-29-20/h2-13H,14H2,1H3.
What are the key properties of 2-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]methyl]-1,3-oxazole?
2-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]methyl]-1,3-oxazole has a molecular weight of 383.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 72944431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).