1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-propan-2-ylphenyl)urea

C21H32N4O — CID 42731468

IUPAC1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)cc1
InChIInChI=1S/C21H32N4O/c1-14(2)15-9-11-16(12-10-15)22-19(26)23-18-13-17(20(3,4)5)24-25(18)21(6,7)8/h9-14H,1-8H3,(H2,22,23,26)
InChIKeyGGKYMXBMHFWIOZ-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.70
Rot. Bonds3

About 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-propan-2-ylphenyl)urea

1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-propan-2-ylphenyl)urea (PubChem CID 42731468) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-propan-2-ylphenyl)urea
PubChem CID42731468
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)cc1
InChIInChI=1S/C21H32N4O/c1-14(2)15-9-11-16(12-10-15)22-19(26)23-18-13-17(20(3,4)5)24-25(18)21(6,7)8/h9-14H,1-8H3,(H2,22,23,26)
InChIKeyGGKYMXBMHFWIOZ-UHFFFAOYSA-N
XLogP5.70
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea
CID 770901
1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea
CID 139571202
1-(2-ethyl-5-methylpyrazol-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 35766434
1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754869
N-(1,3-ditert-butylpyrazol-5-yl)-2-[ethyl-[(4-methylphenyl)carbamoyl]amino]acetamide
CID 42733934
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid
CID 58011027
1-(1,3-ditert-butylpyrazol-5-yl)-3-[(1S)-1-(1-ethylpyrazol-4-yl)propyl]urea
CID 95973620
1-(4-ethylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4111810
1-(1,3-ditert-butylpyrazol-5-yl)-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 111926302
4-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 1052179
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-propan-2-ylphenyl)urea (CID 42731468) is 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(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-propan-2-ylphenyl)urea?
The InChIKey is GGKYMXBMHFWIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-14(2)15-9-11-16(12-10-15)22-19(26)23-18-13-17(20(3,4)5)24-25(18)21(6,7)8/h9-14H,1-8H3,(H2,22,23,26).
What are the key properties of 1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-propan-2-ylphenyl)urea?
1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-propan-2-ylphenyl)urea has a molecular weight of 356.51 g/mol, XLogP of 5.70, 3 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-propan-2-ylphenyl)urea is sourced from PubChem (CID 42731468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).