1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea

C21H22F2N4O2 — CID 47033804

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea
SMILESCc1cc(C)n(-c2ccccc2NC(=O)N(C)Cc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C21H22F2N4O2/c1-14-12-15(2)27(25-14)19-7-5-4-6-18(19)24-21(28)26(3)13-16-8-10-17(11-9-16)29-20(22)23/h4-12,20H,13H2,1-3H3,(H,24,28)
InChIKeyHJNCLUPWZIZBDK-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.75
Rot. Bonds6

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea (PubChem CID 47033804) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea
PubChem CID47033804
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea
SMILESCc1cc(C)n(-c2ccccc2NC(=O)N(C)Cc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C21H22F2N4O2/c1-14-12-15(2)27(25-14)19-7-5-4-6-18(19)24-21(28)26(3)13-16-8-10-17(11-9-16)29-20(22)23/h4-12,20H,13H2,1-3H3,(H,24,28)
InChIKeyHJNCLUPWZIZBDK-UHFFFAOYSA-N
XLogP4.75
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]urea
CID 56553693
3-[[benzyl(methyl)carbamoyl]amino]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]propanamide
CID 56516138
3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 111754558
3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 95597649
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-4-ethylbenzamide
CID 38760630
3-(4-chlorophenyl)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
CID 27868239
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55504849
2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide
CID 43074030
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3,3-dimethylbutanamide
CID 43074025
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea
CID 55696852
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(2-hydroxyphenyl)acetamide
CID 52847994
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-(propan-2-ylcarbamoylamino)benzamide
CID 51255380

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea (CID 47033804) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea is Cc1cc(C)n(-c2ccccc2NC(=O)N(C)Cc2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea?
The InChIKey is HJNCLUPWZIZBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-14-12-15(2)27(25-14)19-7-5-4-6-18(19)24-21(28)26(3)13-16-8-10-17(11-9-16)29-20(22)23/h4-12,20H,13H2,1-3H3,(H,24,28).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea has a molecular weight of 400.43 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea is sourced from PubChem (CID 47033804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).