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

C20H21ClN4O — CID 656949

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)
InChIKeyXIWRCSVXKPGGAJ-UHFFFAOYSA-N
MW368.87 g/mol
LogP5.47
Rot. Bonds3

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

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)urea (PubChem CID 656949) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)urea
PubChem CID656949
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)
InChIKeyXIWRCSVXKPGGAJ-UHFFFAOYSA-N
XLogP5.47
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.87
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)urea (CID 656949) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)urea?
The InChIKey is XIWRCSVXKPGGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)urea has a molecular weight of 368.87 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 656949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).