1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea

C20H22ClN5O — CID 25210518

IUPAC1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(N)c2)n1
InChIInChI=1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27)
InChIKeyOOEIYCDNOQOFJF-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.05
Rot. Bonds3

About 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea

1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea (PubChem CID 25210518) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea
PubChem CID25210518
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(N)c2)n1
InChIInChI=1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27)
InChIKeyOOEIYCDNOQOFJF-UHFFFAOYSA-N
XLogP5.05
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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
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
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-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea (CID 25210518) is 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(N)c2)n1.
What is the InChIKey of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea?
The InChIKey is OOEIYCDNOQOFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea?
1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea has a molecular weight of 383.88 g/mol, XLogP of 5.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 25210518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).