4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine

C16H16ClN5 — CID 44591675

IUPAC4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine
SMILESCC(C)Nc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H16ClN5/c1-10(2)20-16-18-8-7-14(21-16)13-9-19-22-15(13)11-3-5-12(17)6-4-11/h3-10H,1-2H3,(H,19,22)(H,18,20,21)
InChIKeyXGDOIYPBCVRKPZ-UHFFFAOYSA-N
MW313.79 g/mol
LogP4.01
Rot. Bonds4

About 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine

4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine (PubChem CID 44591675) has the molecular formula C16H16ClN5 and a molecular weight of 313.79 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine
PubChem CID44591675
Molecular FormulaC16H16ClN5
Molecular Weight313.79 g/mol
Exact Mass313.11
IUPAC Name4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine
SMILESCC(C)Nc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H16ClN5/c1-10(2)20-16-18-8-7-14(21-16)13-9-19-22-15(13)11-3-5-12(17)6-4-11/h3-10H,1-2H3,(H,19,22)(H,18,20,21)
InChIKeyXGDOIYPBCVRKPZ-UHFFFAOYSA-N
XLogP4.01
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine (CID 44591675) is 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine is CC(C)Nc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine?
The InChIKey is XGDOIYPBCVRKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5/c1-10(2)20-16-18-8-7-14(21-16)13-9-19-22-15(13)11-3-5-12(17)6-4-11/h3-10H,1-2H3,(H,19,22)(H,18,20,21).
What are the key properties of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine?
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine has a molecular weight of 313.79 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 44591675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).