1-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea

C20H20Cl2N4O — CID 42732908

IUPAC1-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C20H20Cl2N4O/c1-20(2,3)17-12-18(26(25-17)16-7-5-4-6-15(16)22)24-19(27)23-14-10-8-13(21)9-11-14/h4-12H,1-3H3,(H2,23,24,27)
InChIKeyFYYKMJKSGOETDG-UHFFFAOYSA-N
MW403.31 g/mol
LogP6.12
Rot. Bonds3

About 1-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea

1-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea (PubChem CID 42732908) has the molecular formula C20H20Cl2N4O and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
PubChem CID42732908
Molecular FormulaC20H20Cl2N4O
Molecular Weight403.31 g/mol
Exact Mass402.10
IUPAC Name1-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C20H20Cl2N4O/c1-20(2,3)17-12-18(26(25-17)16-7-5-4-6-15(16)22)24-19(27)23-14-10-8-13(21)9-11-14/h4-12H,1-3H3,(H2,23,24,27)
InChIKeyFYYKMJKSGOETDG-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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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-(3,4-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
N-(1-tert-butyl-3-cyclopropyl-1H-pyrazol-5-yl)-N'-(4-chlorophenyl)urea
CID 339572

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea (CID 42732908) is 1-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The InChIKey is FYYKMJKSGOETDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O/c1-20(2,3)17-12-18(26(25-17)16-7-5-4-6-15(16)22)24-19(27)23-14-10-8-13(21)9-11-14/h4-12H,1-3H3,(H2,23,24,27).
What are the key properties of 1-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea?
1-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)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-(2-chlorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 42732908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).