3-[4-(4-chlorophenyl)phenyl]-N-[1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine

C33H37ClN4 — CID 136507301

About 3-[4-(4-chlorophenyl)phenyl]-N-[1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine

3-[4-(4-chlorophenyl)phenyl]-N-[1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine (PubChem CID 136507301) has the molecular formula C33H37ClN4 and a molecular weight of 525.14 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)phenyl]-N-[1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine.

Molecular Properties

• Compound Name: 3-[4-(4-chlorophenyl)phenyl]-N-[1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine
• PubChem CID: 136507301
• Molecular Formula: C33H37ClN4
• Molecular Weight: 525.14 g/mol
• Exact Mass: 524.27
• IUPAC Name: 3-[4-(4-chlorophenyl)phenyl]-N-[1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine
• SMILES: C=C(NC(CC)(CC)c1ccc(-c2ccc(Cl)cc2)cc1)c1cnn2c1NC(c1ccccc1)CC2(C)C
• InChI: InChI=1S/C33H37ClN4/c1-6-33(7-2,27-17-13-24(14-18-27)25-15-19-28(34)20-16-25)37-23(3)29-22-35-38-31(29)36-30(21-32(38,4)5)26-11-9-8-10-12-26/h8-20,22,30,36-37H,3,6-7,21H2,1-2,4-5H3
• InChIKey: WJNIWSMPOCRPFV-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 41.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.14
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)phenyl]-N-[1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine?

The IUPAC name of 3-[4-(4-chlorophenyl)phenyl]-N-[1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine (CID 136507301) is 3-[4-(4-chlorophenyl)phenyl]-N-[1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine.

What is the SMILES notation for 3-[4-(4-chlorophenyl)phenyl]-N-[1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine?

The canonical SMILES for 3-[4-(4-chlorophenyl)phenyl]-N-[1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine is C=C(NC(CC)(CC)c1ccc(-c2ccc(Cl)cc2)cc1)c1cnn2c1NC(c1ccccc1)CC2(C)C.

What is the InChIKey of 3-[4-(4-chlorophenyl)phenyl]-N-[1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine?

The InChIKey is WJNIWSMPOCRPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4/c1-6-33(7-2,27-17-13-24(14-18-27)25-15-19-28(34)20-16-25)37-23(3)29-22-35-38-31(29)36-30(21-32(38,4)5)26-11-9-8-10-12-26/h8-20,22,30,36-37H,3,6-7,21H2,1-2,4-5H3.

What are the key properties of 3-[4-(4-chlorophenyl)phenyl]-N-[1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine?

3-[4-(4-chlorophenyl)phenyl]-N-[1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine has a molecular weight of 525.14 g/mol, XLogP of 8.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-chlorophenyl)phenyl]-N-[1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine is sourced from PubChem (CID 136507301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).