1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea

C16H25N5O3 — CID 72927794

IUPAC1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea
SMILESCC(C)[C@@H]1CN(C(=O)c2ccc(=O)n(C)n2)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C16H25N5O3/c1-10(2)11-8-21(9-13(11)17-16(24)19(3)4)15(23)12-6-7-14(22)20(5)18-12/h6-7,10-11,13H,8-9H2,1-5H3,(H,17,24)/t11-,13+/m0/s1
InChIKeyQPGSPBIQIDOTAJ-WCQYABFASA-N
MW335.41 g/mol
LogP0.15
Rot. Bonds3

About 1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea

1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea (PubChem CID 72927794) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea
PubChem CID72927794
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea
SMILESCC(C)[C@@H]1CN(C(=O)c2ccc(=O)n(C)n2)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C16H25N5O3/c1-10(2)11-8-21(9-13(11)17-16(24)19(3)4)15(23)12-6-7-14(22)20(5)18-12/h6-7,10-11,13H,8-9H2,1-5H3,(H,17,24)/t11-,13+/m0/s1
InChIKeyQPGSPBIQIDOTAJ-WCQYABFASA-N
XLogP0.15
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea (CID 72927794) is 1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea is CC(C)[C@@H]1CN(C(=O)c2ccc(=O)n(C)n2)C[C@H]1NC(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea?
The InChIKey is QPGSPBIQIDOTAJ-WCQYABFASA-N. The full InChI is InChI=1S/C16H25N5O3/c1-10(2)11-8-21(9-13(11)17-16(24)19(3)4)15(23)12-6-7-14(22)20(5)18-12/h6-7,10-11,13H,8-9H2,1-5H3,(H,17,24)/t11-,13+/m0/s1.
What are the key properties of 1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea?
1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea has a molecular weight of 335.41 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea is sourced from PubChem (CID 72927794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).