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

C21H23ClN4O — CID 10872657

IUPAC3-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-chlorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4O/c1-21(2,3)18-14-19(26(24-18)17-8-6-5-7-9-17)23-20(27)25(4)16-12-10-15(22)11-13-16/h5-14H,1-4H3,(H,23,27)
InChIKeyQHPQKDREVNWSID-UHFFFAOYSA-N
MW382.90 g/mol
LogP5.49
Rot. Bonds3

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

3-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-chlorophenyl)-1-methylurea (PubChem CID 10872657) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 3-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-chlorophenyl)-1-methylurea.

Molecular Properties

Compound Name3-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-chlorophenyl)-1-methylurea
PubChem CID10872657
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name3-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-chlorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4O/c1-21(2,3)18-14-19(26(24-18)17-8-6-5-7-9-17)23-20(27)25(4)16-12-10-15(22)11-13-16/h5-14H,1-4H3,(H,23,27)
InChIKeyQHPQKDREVNWSID-UHFFFAOYSA-N
XLogP5.49
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.90
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-((3Z)-5-Tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene)-N'-(4-chlorophenyl)urea
CID 656949
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
1-(2-Tert-butyl-5-methylpyrazol-3-yl)-3-(3-chlorophenyl)urea
CID 2447447

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-chlorophenyl)-1-methylurea?
The IUPAC name of 3-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-chlorophenyl)-1-methylurea (CID 10872657) is 3-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-chlorophenyl)-1-methylurea.
What is the SMILES notation for 3-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-chlorophenyl)-1-methylurea?
The canonical SMILES for 3-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-chlorophenyl)-1-methylurea is CN(C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-chlorophenyl)-1-methylurea?
The InChIKey is QHPQKDREVNWSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-21(2,3)18-14-19(26(24-18)17-8-6-5-7-9-17)23-20(27)25(4)16-12-10-15(22)11-13-16/h5-14H,1-4H3,(H,23,27).
What are the key properties of 3-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-chlorophenyl)-1-methylurea?
3-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-chlorophenyl)-1-methylurea has a molecular weight of 382.90 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1-phenylpyrazol-5-yl)-1-(4-chlorophenyl)-1-methylurea is sourced from PubChem (CID 10872657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).