1-methyl-3-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]urea

C21H25N7O — CID 166594325

IUPAC1-methyl-3-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]urea
SMILESCNC(=O)Nc1ccc(NC2CC(c3ccc(-n4cccn4)cc3)NN2)c(C)c1
InChIInChI=1S/C21H25N7O/c1-14-12-16(24-21(29)22-2)6-9-18(14)25-20-13-19(26-27-20)15-4-7-17(8-5-15)28-11-3-10-23-28/h3-12,19-20,25-27H,13H2,1-2H3,(H2,22,24,29)
InChIKeyLVXMNPXJYBUXBC-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.91
Rot. Bonds5

About 1-methyl-3-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]urea

1-methyl-3-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]urea (PubChem CID 166594325) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-methyl-3-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]urea
PubChem CID166594325
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name1-methyl-3-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]urea
SMILESCNC(=O)Nc1ccc(NC2CC(c3ccc(-n4cccn4)cc3)NN2)c(C)c1
InChIInChI=1S/C21H25N7O/c1-14-12-16(24-21(29)22-2)6-9-18(14)25-20-13-19(26-27-20)15-4-7-17(8-5-15)28-11-3-10-23-28/h3-12,19-20,25-27H,13H2,1-2H3,(H2,22,24,29)
InChIKeyLVXMNPXJYBUXBC-UHFFFAOYSA-N
XLogP2.91
TPSA95.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]urea?
The IUPAC name of 1-methyl-3-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]urea (CID 166594325) is 1-methyl-3-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]urea?
The canonical SMILES for 1-methyl-3-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]urea is CNC(=O)Nc1ccc(NC2CC(c3ccc(-n4cccn4)cc3)NN2)c(C)c1.
What is the InChIKey of 1-methyl-3-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]urea?
The InChIKey is LVXMNPXJYBUXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-14-12-16(24-21(29)22-2)6-9-18(14)25-20-13-19(26-27-20)15-4-7-17(8-5-15)28-11-3-10-23-28/h3-12,19-20,25-27H,13H2,1-2H3,(H2,22,24,29).
What are the key properties of 1-methyl-3-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]urea?
1-methyl-3-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]urea has a molecular weight of 391.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]urea is sourced from PubChem (CID 166594325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).