1-[(3-cyanophenyl)methyl]-1-methyl-3-(5-pyridin-2-yl-1H-pyrazol-4-yl)urea

C18H16N6O — CID 71906563

IUPAC1-[(3-cyanophenyl)methyl]-1-methyl-3-(5-pyridin-2-yl-1H-pyrazol-4-yl)urea
SMILESCN(Cc1cccc(C#N)c1)C(=O)Nc1cn[nH]c1-c1ccccn1
InChIInChI=1S/C18H16N6O/c1-24(12-14-6-4-5-13(9-14)10-19)18(25)22-16-11-21-23-17(16)15-7-2-3-8-20-15/h2-9,11H,12H2,1H3,(H,21,23)(H,22,25)
InChIKeyODWJGYBKLVVJCQ-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.01
Rot. Bonds4

About 1-[(3-cyanophenyl)methyl]-1-methyl-3-(5-pyridin-2-yl-1H-pyrazol-4-yl)urea

1-[(3-cyanophenyl)methyl]-1-methyl-3-(5-pyridin-2-yl-1H-pyrazol-4-yl)urea (PubChem CID 71906563) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-1-methyl-3-(5-pyridin-2-yl-1H-pyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-1-methyl-3-(5-pyridin-2-yl-1H-pyrazol-4-yl)urea
PubChem CID71906563
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name1-[(3-cyanophenyl)methyl]-1-methyl-3-(5-pyridin-2-yl-1H-pyrazol-4-yl)urea
SMILESCN(Cc1cccc(C#N)c1)C(=O)Nc1cn[nH]c1-c1ccccn1
InChIInChI=1S/C18H16N6O/c1-24(12-14-6-4-5-13(9-14)10-19)18(25)22-16-11-21-23-17(16)15-7-2-3-8-20-15/h2-9,11H,12H2,1H3,(H,21,23)(H,22,25)
InChIKeyODWJGYBKLVVJCQ-UHFFFAOYSA-N
XLogP3.01
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-1-methyl-3-(5-pyridin-2-yl-1H-pyrazol-4-yl)urea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-1-methyl-3-(5-pyridin-2-yl-1H-pyrazol-4-yl)urea (CID 71906563) is 1-[(3-cyanophenyl)methyl]-1-methyl-3-(5-pyridin-2-yl-1H-pyrazol-4-yl)urea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-1-methyl-3-(5-pyridin-2-yl-1H-pyrazol-4-yl)urea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-1-methyl-3-(5-pyridin-2-yl-1H-pyrazol-4-yl)urea is CN(Cc1cccc(C#N)c1)C(=O)Nc1cn[nH]c1-c1ccccn1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-1-methyl-3-(5-pyridin-2-yl-1H-pyrazol-4-yl)urea?
The InChIKey is ODWJGYBKLVVJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c1-24(12-14-6-4-5-13(9-14)10-19)18(25)22-16-11-21-23-17(16)15-7-2-3-8-20-15/h2-9,11H,12H2,1H3,(H,21,23)(H,22,25).
What are the key properties of 1-[(3-cyanophenyl)methyl]-1-methyl-3-(5-pyridin-2-yl-1H-pyrazol-4-yl)urea?
1-[(3-cyanophenyl)methyl]-1-methyl-3-(5-pyridin-2-yl-1H-pyrazol-4-yl)urea has a molecular weight of 332.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-1-methyl-3-(5-pyridin-2-yl-1H-pyrazol-4-yl)urea is sourced from PubChem (CID 71906563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).