4-[3-(4-chlorophenyl)pyrazol-1-yl]-N-(3,4,5-trimethylphenyl)pyrimidin-2-amine

C22H20ClN5 — CID 59034551

IUPAC4-[3-(4-chlorophenyl)pyrazol-1-yl]-N-(3,4,5-trimethylphenyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(-n3ccc(-c4ccc(Cl)cc4)n3)n2)cc(C)c1C
InChIInChI=1S/C22H20ClN5/c1-14-12-19(13-15(2)16(14)3)25-22-24-10-8-21(26-22)28-11-9-20(27-28)17-4-6-18(23)7-5-17/h4-13H,1-3H3,(H,24,25,26)
InChIKeyDUBXARYXDVRLSW-UHFFFAOYSA-N
MW389.89 g/mol
LogP5.65
Rot. Bonds4

About 4-[3-(4-chlorophenyl)pyrazol-1-yl]-N-(3,4,5-trimethylphenyl)pyrimidin-2-amine

4-[3-(4-chlorophenyl)pyrazol-1-yl]-N-(3,4,5-trimethylphenyl)pyrimidin-2-amine (PubChem CID 59034551) has the molecular formula C22H20ClN5 and a molecular weight of 389.89 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)pyrazol-1-yl]-N-(3,4,5-trimethylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)pyrazol-1-yl]-N-(3,4,5-trimethylphenyl)pyrimidin-2-amine
PubChem CID59034551
Molecular FormulaC22H20ClN5
Molecular Weight389.89 g/mol
Exact Mass389.14
IUPAC Name4-[3-(4-chlorophenyl)pyrazol-1-yl]-N-(3,4,5-trimethylphenyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(-n3ccc(-c4ccc(Cl)cc4)n3)n2)cc(C)c1C
InChIInChI=1S/C22H20ClN5/c1-14-12-19(13-15(2)16(14)3)25-22-24-10-8-21(26-22)28-11-9-20(27-28)17-4-6-18(23)7-5-17/h4-13H,1-3H3,(H,24,25,26)
InChIKeyDUBXARYXDVRLSW-UHFFFAOYSA-N
XLogP5.65
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.89
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)pyrazol-1-yl]-N-(3,4,5-trimethylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[3-(4-chlorophenyl)pyrazol-1-yl]-N-(3,4,5-trimethylphenyl)pyrimidin-2-amine (CID 59034551) is 4-[3-(4-chlorophenyl)pyrazol-1-yl]-N-(3,4,5-trimethylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)pyrazol-1-yl]-N-(3,4,5-trimethylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-(4-chlorophenyl)pyrazol-1-yl]-N-(3,4,5-trimethylphenyl)pyrimidin-2-amine is Cc1cc(Nc2nccc(-n3ccc(-c4ccc(Cl)cc4)n3)n2)cc(C)c1C.
What is the InChIKey of 4-[3-(4-chlorophenyl)pyrazol-1-yl]-N-(3,4,5-trimethylphenyl)pyrimidin-2-amine?
The InChIKey is DUBXARYXDVRLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5/c1-14-12-19(13-15(2)16(14)3)25-22-24-10-8-21(26-22)28-11-9-20(27-28)17-4-6-18(23)7-5-17/h4-13H,1-3H3,(H,24,25,26).
What are the key properties of 4-[3-(4-chlorophenyl)pyrazol-1-yl]-N-(3,4,5-trimethylphenyl)pyrimidin-2-amine?
4-[3-(4-chlorophenyl)pyrazol-1-yl]-N-(3,4,5-trimethylphenyl)pyrimidin-2-amine has a molecular weight of 389.89 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)pyrazol-1-yl]-N-(3,4,5-trimethylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 59034551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).