3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide

C15H18ClN7O2 — CID 136604558

About 3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide

3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide (PubChem CID 136604558) has the molecular formula C15H18ClN7O2 and a molecular weight of 363.81 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide
• PubChem CID: 136604558
• Molecular Formula: C15H18ClN7O2
• Molecular Weight: 363.81 g/mol
• Exact Mass: 363.12
• IUPAC Name: 3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide
• SMILES: Cc1cc(NC(=O)C(C)(C)CCl)n(-c2nc3c(cnn3C)c(=O)[nH]2)n1
• InChI: InChI=1S/C15H18ClN7O2/c1-8-5-10(18-13(25)15(2,3)7-16)23(21-8)14-19-11-9(12(24)20-14)6-17-22(11)4/h5-6H,7H2,1-4H3,(H,18,25)(H,19,20,24)
• InChIKey: FLYDHIKZERDNLF-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 110.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.81
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide?

The IUPAC name of 3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide (CID 136604558) is 3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide.

What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide?

The canonical SMILES for 3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide is Cc1cc(NC(=O)C(C)(C)CCl)n(-c2nc3c(cnn3C)c(=O)[nH]2)n1.

What is the InChIKey of 3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide?

The InChIKey is FLYDHIKZERDNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN7O2/c1-8-5-10(18-13(25)15(2,3)7-16)23(21-8)14-19-11-9(12(24)20-14)6-17-22(11)4/h5-6H,7H2,1-4H3,(H,18,25)(H,19,20,24).

What are the key properties of 3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide?

3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide has a molecular weight of 363.81 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 136604558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).