(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]methanone

C16H12Cl2N4O — CID 86712558

IUPAC(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]methanone
SMILESCc1ccc(-c2c(C(=O)c3c(Cl)ncnc3Cl)cnn2C)cc1
InChIInChI=1S/C16H12Cl2N4O/c1-9-3-5-10(6-4-9)13-11(7-21-22(13)2)14(23)12-15(17)19-8-20-16(12)18/h3-8H,1-2H3
InChIKeyUBCBMOUQUMSFEP-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.72
Rot. Bonds3

About (4,6-dichloropyrimidin-5-yl)-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]methanone

(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]methanone (PubChem CID 86712558) has the molecular formula C16H12Cl2N4O and a molecular weight of 347.21 g/mol. Its IUPAC name is (4,6-dichloropyrimidin-5-yl)-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]methanone
PubChem CID86712558
Molecular FormulaC16H12Cl2N4O
Molecular Weight347.21 g/mol
Exact Mass346.04
IUPAC Name(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]methanone
SMILESCc1ccc(-c2c(C(=O)c3c(Cl)ncnc3Cl)cnn2C)cc1
InChIInChI=1S/C16H12Cl2N4O/c1-9-3-5-10(6-4-9)13-11(7-21-22(13)2)14(23)12-15(17)19-8-20-16(12)18/h3-8H,1-2H3
InChIKeyUBCBMOUQUMSFEP-UHFFFAOYSA-N
XLogP3.72
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,6-dichloropyrimidin-5-yl)-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]methanone?
The IUPAC name of (4,6-dichloropyrimidin-5-yl)-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]methanone (CID 86712558) is (4,6-dichloropyrimidin-5-yl)-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for (4,6-dichloropyrimidin-5-yl)-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]methanone?
The canonical SMILES for (4,6-dichloropyrimidin-5-yl)-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]methanone is Cc1ccc(-c2c(C(=O)c3c(Cl)ncnc3Cl)cnn2C)cc1.
What is the InChIKey of (4,6-dichloropyrimidin-5-yl)-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]methanone?
The InChIKey is UBCBMOUQUMSFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O/c1-9-3-5-10(6-4-9)13-11(7-21-22(13)2)14(23)12-15(17)19-8-20-16(12)18/h3-8H,1-2H3.
What are the key properties of (4,6-dichloropyrimidin-5-yl)-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]methanone?
(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]methanone has a molecular weight of 347.21 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloropyrimidin-5-yl)-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 86712558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).