4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-pyrrolidin-3-ylpyrimidin-2-amine

C18H20N6O — CID 129086076

IUPAC4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-pyrrolidin-3-ylpyrimidin-2-amine
SMILESCOc1cccc(-n2cc(-c3ccnc(NC4CCNC4)n3)cn2)c1
InChIInChI=1S/C18H20N6O/c1-25-16-4-2-3-15(9-16)24-12-13(10-21-24)17-6-8-20-18(23-17)22-14-5-7-19-11-14/h2-4,6,8-10,12,14,19H,5,7,11H2,1H3,(H,20,22,23)
InChIKeyWRUZXVLZJFELOS-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.11
Rot. Bonds5

About 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-pyrrolidin-3-ylpyrimidin-2-amine

4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-pyrrolidin-3-ylpyrimidin-2-amine (PubChem CID 129086076) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-pyrrolidin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-pyrrolidin-3-ylpyrimidin-2-amine
PubChem CID129086076
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-pyrrolidin-3-ylpyrimidin-2-amine
SMILESCOc1cccc(-n2cc(-c3ccnc(NC4CCNC4)n3)cn2)c1
InChIInChI=1S/C18H20N6O/c1-25-16-4-2-3-15(9-16)24-12-13(10-21-24)17-6-8-20-18(23-17)22-14-5-7-19-11-14/h2-4,6,8-10,12,14,19H,5,7,11H2,1H3,(H,20,22,23)
InChIKeyWRUZXVLZJFELOS-UHFFFAOYSA-N
XLogP2.11
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-pyrrolidin-3-ylpyrimidin-2-amine?
The IUPAC name of 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-pyrrolidin-3-ylpyrimidin-2-amine (CID 129086076) is 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-pyrrolidin-3-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-pyrrolidin-3-ylpyrimidin-2-amine?
The canonical SMILES for 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-pyrrolidin-3-ylpyrimidin-2-amine is COc1cccc(-n2cc(-c3ccnc(NC4CCNC4)n3)cn2)c1.
What is the InChIKey of 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-pyrrolidin-3-ylpyrimidin-2-amine?
The InChIKey is WRUZXVLZJFELOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-25-16-4-2-3-15(9-16)24-12-13(10-21-24)17-6-8-20-18(23-17)22-14-5-7-19-11-14/h2-4,6,8-10,12,14,19H,5,7,11H2,1H3,(H,20,22,23).
What are the key properties of 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-pyrrolidin-3-ylpyrimidin-2-amine?
4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-pyrrolidin-3-ylpyrimidin-2-amine has a molecular weight of 336.40 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-pyrrolidin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 129086076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).