4-[1-(6-propan-2-ylpyrimidin-4-yl)pyrazol-4-yl]aniline

C16H17N5 — CID 63327879

IUPAC4-[1-(6-propan-2-ylpyrimidin-4-yl)pyrazol-4-yl]aniline
SMILESCC(C)c1cc(-n2cc(-c3ccc(N)cc3)cn2)ncn1
InChIInChI=1S/C16H17N5/c1-11(2)15-7-16(19-10-18-15)21-9-13(8-20-21)12-3-5-14(17)6-4-12/h3-11H,17H2,1-2H3
InChIKeyLISZYRPYJHQDJL-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.03
Rot. Bonds3

About 4-[1-(6-propan-2-ylpyrimidin-4-yl)pyrazol-4-yl]aniline

4-[1-(6-propan-2-ylpyrimidin-4-yl)pyrazol-4-yl]aniline (PubChem CID 63327879) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 4-[1-(6-propan-2-ylpyrimidin-4-yl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-(6-propan-2-ylpyrimidin-4-yl)pyrazol-4-yl]aniline
PubChem CID63327879
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name4-[1-(6-propan-2-ylpyrimidin-4-yl)pyrazol-4-yl]aniline
SMILESCC(C)c1cc(-n2cc(-c3ccc(N)cc3)cn2)ncn1
InChIInChI=1S/C16H17N5/c1-11(2)15-7-16(19-10-18-15)21-9-13(8-20-21)12-3-5-14(17)6-4-12/h3-11H,17H2,1-2H3
InChIKeyLISZYRPYJHQDJL-UHFFFAOYSA-N
XLogP3.03
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-propan-2-ylpyrimidin-4-yl)pyrazol-4-yl]aniline?
The IUPAC name of 4-[1-(6-propan-2-ylpyrimidin-4-yl)pyrazol-4-yl]aniline (CID 63327879) is 4-[1-(6-propan-2-ylpyrimidin-4-yl)pyrazol-4-yl]aniline.
What is the SMILES notation for 4-[1-(6-propan-2-ylpyrimidin-4-yl)pyrazol-4-yl]aniline?
The canonical SMILES for 4-[1-(6-propan-2-ylpyrimidin-4-yl)pyrazol-4-yl]aniline is CC(C)c1cc(-n2cc(-c3ccc(N)cc3)cn2)ncn1.
What is the InChIKey of 4-[1-(6-propan-2-ylpyrimidin-4-yl)pyrazol-4-yl]aniline?
The InChIKey is LISZYRPYJHQDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-11(2)15-7-16(19-10-18-15)21-9-13(8-20-21)12-3-5-14(17)6-4-12/h3-11H,17H2,1-2H3.
What are the key properties of 4-[1-(6-propan-2-ylpyrimidin-4-yl)pyrazol-4-yl]aniline?
4-[1-(6-propan-2-ylpyrimidin-4-yl)pyrazol-4-yl]aniline has a molecular weight of 279.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-propan-2-ylpyrimidin-4-yl)pyrazol-4-yl]aniline is sourced from PubChem (CID 63327879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).