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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Related Compounds

ML297
CID 56642816
1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea
CID 446816
3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1-phenylurea
CID 736191
1H-Pyrazol-5-amine, 1-(4-chlorophenyl)-3-methyl-
CID 170301
1-(1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)-3-phenylurea
CID 10915062
1-(3-Tert-Butyl-1-Phenyl-1h-Pyrazol-5-Yl)-3-(2,3-Dichlorophenyl)urea
CID 5327064
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylurea
CID 10871761
Pyrazolourea, 1a
CID 25210518
N-[3-(tert-butyl)-1-methyl-1H-pyrazol-5-yl]-N'-(3-chloro-2-methylphenyl)urea
CID 2811755
N-(3,4-dichlorophenyl)-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea
CID 2815052
N-(3-chlorophenyl)-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea
CID 2815115
1-(5-Tert-butyl-2-methyl-3-pyrazolyl)-3-(3,5-dichlorophenyl)urea
CID 2822406

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).