1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,3-dichlorophenyl)urea

C20H20Cl2N4O — CID 5327064

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C20H20Cl2N4O/c1-20(2,3)16-12-17(26(25-16)13-8-5-4-6-9-13)24-19(27)23-15-11-7-10-14(21)18(15)22/h4-12H,1-3H3,(H2,23,24,27)
InChIKeyZFJZXGAFKPFNSG-UHFFFAOYSA-N
MW403.31 g/mol
LogP6.12
Rot. Bonds3

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,3-dichlorophenyl)urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,3-dichlorophenyl)urea (PubChem CID 5327064) has the molecular formula C20H20Cl2N4O and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,3-dichlorophenyl)urea
PubChem CID5327064
Molecular FormulaC20H20Cl2N4O
Molecular Weight403.31 g/mol
Exact Mass402.10
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C20H20Cl2N4O/c1-20(2,3)16-12-17(26(25-16)13-8-5-4-6-9-13)24-19(27)23-15-11-7-10-14(21)18(15)22/h4-12H,1-3H3,(H2,23,24,27)
InChIKeyZFJZXGAFKPFNSG-UHFFFAOYSA-N
XLogP6.12
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 56.12
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-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,3-dichlorophenyl)urea (CID 5327064) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,3-dichlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,3-dichlorophenyl)urea?
The InChIKey is ZFJZXGAFKPFNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O/c1-20(2,3)16-12-17(26(25-16)13-8-5-4-6-9-13)24-19(27)23-15-11-7-10-14(21)18(15)22/h4-12H,1-3H3,(H2,23,24,27).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,3-dichlorophenyl)urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,3-dichlorophenyl)urea has a molecular weight of 403.31 g/mol, XLogP of 6.12, 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-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 5327064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).