3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea

C16H19N5O — CID 72861936

IUPAC3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea
SMILESCN(CCCc1cnn(C)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C16H19N5O/c1-20(8-4-6-14-11-18-21(2)12-14)16(22)19-15-7-3-5-13(9-15)10-17/h3,5,7,9,11-12H,4,6,8H2,1-2H3,(H,19,22)
InChIKeyGFSUSXMTDSFKLO-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.39
Rot. Bonds5

About 3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea

3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea (PubChem CID 72861936) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea
PubChem CID72861936
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea
SMILESCN(CCCc1cnn(C)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C16H19N5O/c1-20(8-4-6-14-11-18-21(2)12-14)16(22)19-15-7-3-5-13(9-15)10-17/h3,5,7,9,11-12H,4,6,8H2,1-2H3,(H,19,22)
InChIKeyGFSUSXMTDSFKLO-UHFFFAOYSA-N
XLogP2.39
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 89133136
CID 89133136
3-(4-tert-butylphenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 72909535
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
CID 72882272
1-(3-cyanophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457911
CID 89133180
CID 89133180
2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111367311
N-[2-(3-ethynylanilino)-2-oxoethyl]-N,1-dimethylpyrazole-4-carboxamide
CID 75481972
N-(3-cyanophenyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105776
1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 54344959
1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea
CID 43602485
N-(3-cyanophenyl)-3-[methyl(2-pyridin-4-ylethyl)amino]propanamide
CID 109026283

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea?
The IUPAC name of 3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea (CID 72861936) is 3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea is CN(CCCc1cnn(C)c1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea?
The InChIKey is GFSUSXMTDSFKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-20(8-4-6-14-11-18-21(2)12-14)16(22)19-15-7-3-5-13(9-15)10-17/h3,5,7,9,11-12H,4,6,8H2,1-2H3,(H,19,22).
What are the key properties of 3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea?
3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea has a molecular weight of 297.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 72861936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).