3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea

C21H21N5O — CID 87007525

IUPAC3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea
SMILESCN(Cc1cccc(C#N)c1)C(=O)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H21N5O/c1-25(14-19-9-5-8-18(10-19)11-22)21(27)23-12-20-13-24-26(16-20)15-17-6-3-2-4-7-17/h2-10,13,16H,12,14-15H2,1H3,(H,23,27)
InChIKeyALYSUMPVVOQMEK-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.14
Rot. Bonds6

About 3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea

3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea (PubChem CID 87007525) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea
PubChem CID87007525
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea
SMILESCN(Cc1cccc(C#N)c1)C(=O)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H21N5O/c1-25(14-19-9-5-8-18(10-19)11-22)21(27)23-12-20-13-24-26(16-20)15-17-6-3-2-4-7-17/h2-10,13,16H,12,14-15H2,1H3,(H,23,27)
InChIKeyALYSUMPVVOQMEK-UHFFFAOYSA-N
XLogP3.14
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-1-[(1-benzylpyrazol-4-yl)methyl]-1-methylurea
CID 24664584
1-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-3-naphthalen-1-ylurea
CID 17488706
4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839795
3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428776
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219655
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea
CID 86996888
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
3-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]urea
CID 87007539
1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 55629712
1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 87007502
1-benzyl-N-(3-cyanophenyl)pyrazole-4-carboxamide
CID 26245593

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea?
The IUPAC name of 3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea (CID 87007525) is 3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea is CN(Cc1cccc(C#N)c1)C(=O)NCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea?
The InChIKey is ALYSUMPVVOQMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-25(14-19-9-5-8-18(10-19)11-22)21(27)23-12-20-13-24-26(16-20)15-17-6-3-2-4-7-17/h2-10,13,16H,12,14-15H2,1H3,(H,23,27).
What are the key properties of 3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea?
3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea has a molecular weight of 359.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea is sourced from PubChem (CID 87007525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).