1-[(4-cyanophenyl)methyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea

C16H19N5O — CID 47043503

IUPAC1-[(4-cyanophenyl)methyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea
SMILESCc1c(C(C)NC(=O)NCc2ccc(C#N)cc2)cnn1C
InChIInChI=1S/C16H19N5O/c1-11(15-10-19-21(3)12(15)2)20-16(22)18-9-14-6-4-13(8-17)5-7-14/h4-7,10-11H,9H2,1-3H3,(H2,18,20,22)
InChIKeyOWFBISOSOFOOOD-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.16
Rot. Bonds4

About 1-[(4-cyanophenyl)methyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea

1-[(4-cyanophenyl)methyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea (PubChem CID 47043503) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea
PubChem CID47043503
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name1-[(4-cyanophenyl)methyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea
SMILESCc1c(C(C)NC(=O)NCc2ccc(C#N)cc2)cnn1C
InChIInChI=1S/C16H19N5O/c1-11(15-10-19-21(3)12(15)2)20-16(22)18-9-14-6-4-13(8-17)5-7-14/h4-7,10-11H,9H2,1-3H3,(H2,18,20,22)
InChIKeyOWFBISOSOFOOOD-UHFFFAOYSA-N
XLogP2.16
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea (CID 47043503) is 1-[(4-cyanophenyl)methyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea is Cc1c(C(C)NC(=O)NCc2ccc(C#N)cc2)cnn1C.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is OWFBISOSOFOOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-11(15-10-19-21(3)12(15)2)20-16(22)18-9-14-6-4-13(8-17)5-7-14/h4-7,10-11H,9H2,1-3H3,(H2,18,20,22).
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea?
1-[(4-cyanophenyl)methyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 297.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 47043503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).