1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea

C24H30N4O2 — CID 60595873

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea
SMILESCOc1ccc(CCC(C)NC(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C24H30N4O2/c1-17(10-11-20-12-14-22(30-4)15-13-20)26-24(29)25-16-23-18(2)27-28(19(23)3)21-8-6-5-7-9-21/h5-9,12-15,17H,10-11,16H2,1-4H3,(H2,25,26,29)
InChIKeyMCMXFKGRELJIER-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.32
Rot. Bonds8

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea (PubChem CID 60595873) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea
PubChem CID60595873
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea
SMILESCOc1ccc(CCC(C)NC(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C24H30N4O2/c1-17(10-11-20-12-14-22(30-4)15-13-20)26-24(29)25-16-23-18(2)27-28(19(23)3)21-8-6-5-7-9-21/h5-9,12-15,17H,10-11,16H2,1-4H3,(H2,25,26,29)
InChIKeyMCMXFKGRELJIER-UHFFFAOYSA-N
XLogP4.32
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea
CID 60543579
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 34050863
1-(4-fluorophenyl)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 52777542
[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881887
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(1-hydroxypentan-3-yl)urea
CID 111454097
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183544
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913551
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111337856
2-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-6-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 25024355
1-[4-(4-methoxyphenyl)butan-2-yl]-3-phenylurea
CID 168974100
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 78879963
N-[[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63173161

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea (CID 60595873) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea is COc1ccc(CCC(C)NC(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea?
The InChIKey is MCMXFKGRELJIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-17(10-11-20-12-14-22(30-4)15-13-20)26-24(29)25-16-23-18(2)27-28(19(23)3)21-8-6-5-7-9-21/h5-9,12-15,17H,10-11,16H2,1-4H3,(H2,25,26,29).
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea has a molecular weight of 406.53 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea is sourced from PubChem (CID 60595873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).