1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea

C27H27FN4O2 — CID 166319052

IUPAC1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea
SMILESCc1ccc(C)c(-n2ncc(NC(=O)NCc3ccc(Oc4ccc(F)cc4)c(C)c3)c2C)c1
InChIInChI=1S/C27H27FN4O2/c1-17-5-6-18(2)25(13-17)32-20(4)24(16-30-32)31-27(33)29-15-21-7-12-26(19(3)14-21)34-23-10-8-22(28)9-11-23/h5-14,16H,15H2,1-4H3,(H2,29,31,33)
InChIKeyNDRSCGZEGSECNJ-UHFFFAOYSA-N
MW458.54 g/mol
LogP6.36
Rot. Bonds6

About 1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea

1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea (PubChem CID 166319052) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea
PubChem CID166319052
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea
SMILESCc1ccc(C)c(-n2ncc(NC(=O)NCc3ccc(Oc4ccc(F)cc4)c(C)c3)c2C)c1
InChIInChI=1S/C27H27FN4O2/c1-17-5-6-18(2)25(13-17)32-20(4)24(16-30-32)31-27(33)29-15-21-7-12-26(19(3)14-21)34-23-10-8-22(28)9-11-23/h5-14,16H,15H2,1-4H3,(H2,29,31,33)
InChIKeyNDRSCGZEGSECNJ-UHFFFAOYSA-N
XLogP6.36
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea with MolForge

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Related Compounds

3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122087413
5-(acetamidomethyl)-N-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]thiophene-2-carboxamide
CID 99696230
N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]morpholine-2-carboxamide
CID 119758431
N-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63551446
1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea
CID 60554481
1-(2-methoxy-5-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 6467864
4-[4-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxamide
CID 142886642
N-[[3-(4-fluorophenoxy)-4-methylphenyl]methyl]ethanamine
CID 105406759
1-(2,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-3-phenylpyrazole-5-carboxamide
CID 42754711
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 38949085
4-[4-[[(2-methoxy-4,5-dimethylphenyl)carbamoylamino]methyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide
CID 118301640
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenoxyphenyl)urea
CID 52593579

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea?
The IUPAC name of 1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea (CID 166319052) is 1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea.
What is the SMILES notation for 1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea?
The canonical SMILES for 1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea is Cc1ccc(C)c(-n2ncc(NC(=O)NCc3ccc(Oc4ccc(F)cc4)c(C)c3)c2C)c1.
What is the InChIKey of 1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea?
The InChIKey is NDRSCGZEGSECNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-17-5-6-18(2)25(13-17)32-20(4)24(16-30-32)31-27(33)29-15-21-7-12-26(19(3)14-21)34-23-10-8-22(28)9-11-23/h5-14,16H,15H2,1-4H3,(H2,29,31,33).
What are the key properties of 1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea?
1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea has a molecular weight of 458.54 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea is sourced from PubChem (CID 166319052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).