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

C18H26N4O — CID 17249732

IUPAC1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
SMILESCCC(C)NC(=O)Nc1c(C)nn(Cc2cccc(C)c2)c1C
InChIInChI=1S/C18H26N4O/c1-6-13(3)19-18(23)20-17-14(4)21-22(15(17)5)11-16-9-7-8-12(2)10-16/h7-10,13H,6,11H2,1-5H3,(H2,19,20,23)
InChIKeyMGTGXONQVNSCDO-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.78
Rot. Bonds5

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

1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea (PubChem CID 17249732) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
PubChem CID17249732
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
SMILESCCC(C)NC(=O)Nc1c(C)nn(Cc2cccc(C)c2)c1C
InChIInChI=1S/C18H26N4O/c1-6-13(3)19-18(23)20-17-14(4)21-22(15(17)5)11-16-9-7-8-12(2)10-16/h7-10,13H,6,11H2,1-5H3,(H2,19,20,23)
InChIKeyMGTGXONQVNSCDO-UHFFFAOYSA-N
XLogP3.78
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-butan-2-yl]-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
CID 29057298
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)urea
CID 17183197
2-chloro-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19346727
1-(2-chloro-4-methylphenyl)-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17183233
ethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate
CID 17183235
1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 29057295
1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506246
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]cyclohexanecarboxamide
CID 19346724
2-ethyl-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
CID 19404141
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19338645
3-(difluoromethoxy)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346556
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19344248

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea?
The IUPAC name of 1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea (CID 17249732) is 1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea?
The canonical SMILES for 1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea is CCC(C)NC(=O)Nc1c(C)nn(Cc2cccc(C)c2)c1C.
What is the InChIKey of 1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea?
The InChIKey is MGTGXONQVNSCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-6-13(3)19-18(23)20-17-14(4)21-22(15(17)5)11-16-9-7-8-12(2)10-16/h7-10,13H,6,11H2,1-5H3,(H2,19,20,23).
What are the key properties of 1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea?
1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea has a molecular weight of 314.43 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea is sourced from PubChem (CID 17249732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).