1-benzyl-3-(1,5-dimethylpyrazol-3-yl)-1-propan-2-ylurea

C16H22N4O — CID 108813256

IUPAC1-benzyl-3-(1,5-dimethylpyrazol-3-yl)-1-propan-2-ylurea
SMILESCc1cc(NC(=O)N(Cc2ccccc2)C(C)C)nn1C
InChIInChI=1S/C16H22N4O/c1-12(2)20(11-14-8-6-5-7-9-14)16(21)17-15-10-13(3)19(4)18-15/h5-10,12H,11H2,1-4H3,(H,17,18,21)
InChIKeyZKDQBZRHLLIENX-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.17
Rot. Bonds4

About 1-benzyl-3-(1,5-dimethylpyrazol-3-yl)-1-propan-2-ylurea

1-benzyl-3-(1,5-dimethylpyrazol-3-yl)-1-propan-2-ylurea (PubChem CID 108813256) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-benzyl-3-(1,5-dimethylpyrazol-3-yl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-benzyl-3-(1,5-dimethylpyrazol-3-yl)-1-propan-2-ylurea
PubChem CID108813256
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-benzyl-3-(1,5-dimethylpyrazol-3-yl)-1-propan-2-ylurea
SMILESCc1cc(NC(=O)N(Cc2ccccc2)C(C)C)nn1C
InChIInChI=1S/C16H22N4O/c1-12(2)20(11-14-8-6-5-7-9-14)16(21)17-15-10-13(3)19(4)18-15/h5-10,12H,11H2,1-4H3,(H,17,18,21)
InChIKeyZKDQBZRHLLIENX-UHFFFAOYSA-N
XLogP3.17
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dibenzyl-3-(1,5-dimethylpyrazol-3-yl)urea
CID 108813385
N-(1,5-dimethylpyrazol-3-yl)-3-phenylpropanamide
CID 35761194
1-benzyl-3-phenyl-1-propan-2-ylurea;ethane
CID 160933231
1-benzyl-3-(3-methylphenyl)-1-propan-2-ylurea
CID 51295493
1-benzyl-3-ethyl-1-propan-2-ylurea
CID 108890429
1-benzyl-3-(2-bromophenyl)-1-propan-2-ylurea
CID 108868724
1-benzyl-1-propan-2-yl-3-(pyridin-3-ylmethyl)urea
CID 110706279
1-benzyl-1-propan-2-yl-3-(1,3-thiazol-2-yl)urea
CID 47363759
4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid
CID 80537936
1-benzyl-3-(3,4-dimethoxyphenyl)-1-propan-2-ylurea
CID 108866155
1-benzyl-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1-propan-2-ylurea
CID 2814460
1-benzyl-3-(2-cyanophenyl)-1-propan-2-ylurea
CID 108990757

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1,5-dimethylpyrazol-3-yl)-1-propan-2-ylurea?
The IUPAC name of 1-benzyl-3-(1,5-dimethylpyrazol-3-yl)-1-propan-2-ylurea (CID 108813256) is 1-benzyl-3-(1,5-dimethylpyrazol-3-yl)-1-propan-2-ylurea.
What is the SMILES notation for 1-benzyl-3-(1,5-dimethylpyrazol-3-yl)-1-propan-2-ylurea?
The canonical SMILES for 1-benzyl-3-(1,5-dimethylpyrazol-3-yl)-1-propan-2-ylurea is Cc1cc(NC(=O)N(Cc2ccccc2)C(C)C)nn1C.
What is the InChIKey of 1-benzyl-3-(1,5-dimethylpyrazol-3-yl)-1-propan-2-ylurea?
The InChIKey is ZKDQBZRHLLIENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12(2)20(11-14-8-6-5-7-9-14)16(21)17-15-10-13(3)19(4)18-15/h5-10,12H,11H2,1-4H3,(H,17,18,21).
What are the key properties of 1-benzyl-3-(1,5-dimethylpyrazol-3-yl)-1-propan-2-ylurea?
1-benzyl-3-(1,5-dimethylpyrazol-3-yl)-1-propan-2-ylurea has a molecular weight of 286.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1,5-dimethylpyrazol-3-yl)-1-propan-2-ylurea is sourced from PubChem (CID 108813256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).