4-(dimethylcarbamoylamino)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide

C20H22N6O4 — CID 122508707

About 4-(dimethylcarbamoylamino)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide

4-(dimethylcarbamoylamino)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide (PubChem CID 122508707) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-(dimethylcarbamoylamino)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylcarbamoylamino)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide
• PubChem CID: 122508707
• Molecular Formula: C20H22N6O4
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.17
• IUPAC Name: 4-(dimethylcarbamoylamino)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide
• SMILES: CN(C)C(=O)Nc1cn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc1C(N)=O
• InChI: InChI=1S/C20H22N6O4/c1-24(2)19(29)22-15-12-26(23-16(15)17(21)27)14-6-4-5-13(11-14)7-8-20(30)9-10-25(3)18(20)28/h4-6,11-12,30H,9-10H2,1-3H3,(H2,21,27)(H,22,29)/t20-/m0/s1
• InChIKey: NUADGAJDUYGGRB-FQEVSTJZSA-N
• XLogP: 0.01
• TPSA: 133.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylcarbamoylamino)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide?

The IUPAC name of 4-(dimethylcarbamoylamino)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide (CID 122508707) is 4-(dimethylcarbamoylamino)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-(dimethylcarbamoylamino)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-(dimethylcarbamoylamino)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide is CN(C)C(=O)Nc1cn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc1C(N)=O.

What is the InChIKey of 4-(dimethylcarbamoylamino)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide?

The InChIKey is NUADGAJDUYGGRB-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22N6O4/c1-24(2)19(29)22-15-12-26(23-16(15)17(21)27)14-6-4-5-13(11-14)7-8-20(30)9-10-25(3)18(20)28/h4-6,11-12,30H,9-10H2,1-3H3,(H2,21,27)(H,22,29)/t20-/m0/s1.

What are the key properties of 4-(dimethylcarbamoylamino)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide?

4-(dimethylcarbamoylamino)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylcarbamoylamino)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 122508707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).