1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea

C19H28N4O — CID 770901

IUPAC1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)cc1
InChIInChI=1S/C19H28N4O/c1-13-8-10-14(11-9-13)20-17(24)21-16-12-15(18(2,3)4)22-23(16)19(5,6)7/h8-12H,1-7H3,(H2,20,21,24)
InChIKeyXCKKKMVHFXLGGR-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.89
Rot. Bonds2

About 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea

1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea (PubChem CID 770901) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea
PubChem CID770901
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)cc1
InChIInChI=1S/C19H28N4O/c1-13-8-10-14(11-9-13)20-17(24)21-16-12-15(18(2,3)4)22-23(16)19(5,6)7/h8-12H,1-7H3,(H2,20,21,24)
InChIKeyXCKKKMVHFXLGGR-UHFFFAOYSA-N
XLogP4.89
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-propan-2-ylphenyl)urea
CID 42731468
N-(1,3-ditert-butylpyrazol-5-yl)-2-[ethyl-[(4-methylphenyl)carbamoyl]amino]acetamide
CID 42733934
1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754869
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 162645586
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-pyridin-3-ylphenyl)urea
CID 71695585
5-amino-N-(1,3-ditert-butylpyrazol-5-yl)-2-methylbenzamide;hydrochloride
CID 120625352
N-(1,3-ditert-butylpyrazol-5-yl)-2-[ethyl(phenylcarbamoyl)amino]acetamide
CID 5176067
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
1-(1,3-ditert-butylpyrazol-5-yl)-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 111926302
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea
CID 69110777
1-[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 141209874
N-(1,3-ditert-butylpyrazol-5-yl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119747423

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea (CID 770901) is 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)cc1.
What is the InChIKey of 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea?
The InChIKey is XCKKKMVHFXLGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-13-8-10-14(11-9-13)20-17(24)21-16-12-15(18(2,3)4)22-23(16)19(5,6)7/h8-12H,1-7H3,(H2,20,21,24).
What are the key properties of 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea?
1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea has a molecular weight of 328.46 g/mol, XLogP of 4.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 770901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).