3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea

C21H24N4O — CID 27533724

IUPAC3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)NCc1ccccc1
InChIInChI=1S/C21H24N4O/c1-16-20(17(2)25(23-16)19-12-8-5-9-13-19)15-24(3)21(26)22-14-18-10-6-4-7-11-18/h4-13H,14-15H2,1-3H3,(H,22,26)
InChIKeyBOYGWBKDPMMJSH-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.83
Rot. Bonds5

About 3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea

3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea (PubChem CID 27533724) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
PubChem CID27533724
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)NCc1ccccc1
InChIInChI=1S/C21H24N4O/c1-16-20(17(2)25(23-16)19-12-8-5-9-13-19)15-24(3)21(26)22-14-18-10-6-4-7-11-18/h4-13H,14-15H2,1-3H3,(H,22,26)
InChIKeyBOYGWBKDPMMJSH-UHFFFAOYSA-N
XLogP3.83
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-2-phenylacetamide
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CID 33214740
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,3,3-trimethylbutanamide
CID 78799265
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea
CID 9218554
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide
CID 55371620
3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
CID 97001820
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-phenylimidazole-4-carboxamide
CID 9462410
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,6-dimethylpyridine-3-carboxamide
CID 51331839
1-[4-[(dimethylamino)methyl]phenyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine
CID 8851232
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylhexanamide
CID 60521825
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-pyrrol-1-ylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea?
The IUPAC name of 3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea (CID 27533724) is 3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea?
The canonical SMILES for 3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea?
The InChIKey is BOYGWBKDPMMJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-16-20(17(2)25(23-16)19-12-8-5-9-13-19)15-24(3)21(26)22-14-18-10-6-4-7-11-18/h4-13H,14-15H2,1-3H3,(H,22,26).
What are the key properties of 3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea?
3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea has a molecular weight of 348.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea is sourced from PubChem (CID 27533724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).