1-[(3S)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

C25H32N6O2 — CID 92558455

About 1-[(3S)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

1-[(3S)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 92558455) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[(3S)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• PubChem CID: 92558455
• Molecular Formula: C25H32N6O2
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.26
• IUPAC Name: 1-[(3S)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• SMILES: Cc1ccc(-n2ncc(C(=O)[C@H]3CCCN(C(=O)CCCn4nc(C)cc4C)C3)c2N)cc1
• InChI: InChI=1S/C25H32N6O2/c1-17-8-10-21(11-9-17)31-25(26)22(15-27-31)24(33)20-6-4-12-29(16-20)23(32)7-5-13-30-19(3)14-18(2)28-30/h8-11,14-15,20H,4-7,12-13,16,26H2,1-3H3/t20-/m0/s1
• InChIKey: HFGLNQXBUAHLOW-FQEVSTJZSA-N
• XLogP: 3.48
• TPSA: 99.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?

The IUPAC name of 1-[(3S)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (CID 92558455) is 1-[(3S)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.

What is the SMILES notation for 1-[(3S)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?

The canonical SMILES for 1-[(3S)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1ccc(-n2ncc(C(=O)[C@H]3CCCN(C(=O)CCCn4nc(C)cc4C)C3)c2N)cc1.

What is the InChIKey of 1-[(3S)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?

The InChIKey is HFGLNQXBUAHLOW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-17-8-10-21(11-9-17)31-25(26)22(15-27-31)24(33)20-6-4-12-29(16-20)23(32)7-5-13-30-19(3)14-18(2)28-30/h8-11,14-15,20H,4-7,12-13,16,26H2,1-3H3/t20-/m0/s1.

What are the key properties of 1-[(3S)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?

1-[(3S)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 448.57 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[5-amino-1-(4-methylphenyl)pyrazole-4-carbonyl]piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 92558455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).