1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-cyanophenyl)urea

C21H21N5O — CID 17451076

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-cyanophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(C#N)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H21N5O/c1-21(2,3)18-13-19(26(25-18)17-7-5-4-6-8-17)24-20(27)23-16-11-9-15(14-22)10-12-16/h4-13H,1-3H3,(H2,23,24,27)
InChIKeyZUYDWSPRJQIDOT-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.69
Rot. Bonds3

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-cyanophenyl)urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-cyanophenyl)urea (PubChem CID 17451076) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-cyanophenyl)urea
PubChem CID17451076
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-cyanophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(C#N)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H21N5O/c1-21(2,3)18-13-19(26(25-18)17-7-5-4-6-8-17)24-20(27)23-16-11-9-15(14-22)10-12-16/h4-13H,1-3H3,(H2,23,24,27)
InChIKeyZUYDWSPRJQIDOT-UHFFFAOYSA-N
XLogP4.69
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-cyanophenyl)urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-cyanophenyl)urea (CID 17451076) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-cyanophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(C#N)cc2)n(-c2ccccc2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-cyanophenyl)urea?
The InChIKey is ZUYDWSPRJQIDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-21(2,3)18-13-19(26(25-18)17-7-5-4-6-8-17)24-20(27)23-16-11-9-15(14-22)10-12-16/h4-13H,1-3H3,(H2,23,24,27).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-cyanophenyl)urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-cyanophenyl)urea has a molecular weight of 359.43 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-cyanophenyl)urea is sourced from PubChem (CID 17451076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).