4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine

C16H16ClN5O — CID 68836788

IUPAC4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(-c2cn(C)nc2-c2cc(Cl)cc(OC)c2)n1
InChIInChI=1S/C16H16ClN5O/c1-18-16-19-5-4-14(20-16)13-9-22(2)21-15(13)10-6-11(17)8-12(7-10)23-3/h4-9H,1-3H3,(H,18,19,20)
InChIKeyZRUIJCVGVTXURC-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.25
Rot. Bonds4

About 4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine

4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine (PubChem CID 68836788) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine
PubChem CID68836788
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(-c2cn(C)nc2-c2cc(Cl)cc(OC)c2)n1
InChIInChI=1S/C16H16ClN5O/c1-18-16-19-5-4-14(20-16)13-9-22(2)21-15(13)10-6-11(17)8-12(7-10)23-3/h4-9H,1-3H3,(H,18,19,20)
InChIKeyZRUIJCVGVTXURC-UHFFFAOYSA-N
XLogP3.25
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine?
The IUPAC name of 4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine (CID 68836788) is 4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine is CNc1nccc(-c2cn(C)nc2-c2cc(Cl)cc(OC)c2)n1.
What is the InChIKey of 4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine?
The InChIKey is ZRUIJCVGVTXURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-18-16-19-5-4-14(20-16)13-9-22(2)21-15(13)10-6-11(17)8-12(7-10)23-3/h4-9H,1-3H3,(H,18,19,20).
What are the key properties of 4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine?
4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine has a molecular weight of 329.79 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 68836788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).