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

C26H30N6O — CID 78879963

IUPAC1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C26H30N6O/c1-18-24(20(3)31(29-18)17-22-11-7-5-8-12-22)15-27-26(33)28-16-25-19(2)30-32(21(25)4)23-13-9-6-10-14-23/h5-14H,15-17H2,1-4H3,(H2,27,28,33)
InChIKeyIRVDUMUTOLIGAV-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.35
Rot. Bonds7

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

1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea (PubChem CID 78879963) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
PubChem CID78879963
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C26H30N6O/c1-18-24(20(3)31(29-18)17-22-11-7-5-8-12-22)15-27-26(33)28-16-25-19(2)30-32(21(25)4)23-13-9-6-10-14-23/h5-14H,15-17H2,1-4H3,(H2,27,28,33)
InChIKeyIRVDUMUTOLIGAV-UHFFFAOYSA-N
XLogP4.35
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)urea
CID 27870285
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 55759911
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
CID 86994365
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19282557
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 119694423
1-benzyl-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 34463265
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 24564882
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 112825576
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-tert-butylbenzamide
CID 8943315

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea (CID 78879963) is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)NCc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea?
The InChIKey is IRVDUMUTOLIGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-18-24(20(3)31(29-18)17-22-11-7-5-8-12-22)15-27-26(33)28-16-25-19(2)30-32(21(25)4)23-13-9-6-10-14-23/h5-14H,15-17H2,1-4H3,(H2,27,28,33).
What are the key properties of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea?
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea has a molecular weight of 442.57 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 78879963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).