1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(2,3-dichlorophenyl)urea

C20H21Cl2N5O — CID 10002079

IUPAC1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(N)c2)n1
InChIInChI=1S/C20H21Cl2N5O/c1-20(2,3)16-11-17(27(26-16)13-7-4-6-12(23)10-13)25-19(28)24-15-9-5-8-14(21)18(15)22/h4-11H,23H2,1-3H3,(H2,24,25,28)
InChIKeyLDXAGTHPWDVZFU-UHFFFAOYSA-N
MW418.33 g/mol
LogP5.70
Rot. Bonds3

About 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(2,3-dichlorophenyl)urea

1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 10002079) has the molecular formula C20H21Cl2N5O and a molecular weight of 418.33 g/mol. Its IUPAC name is 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
PubChem CID10002079
Molecular FormulaC20H21Cl2N5O
Molecular Weight418.33 g/mol
Exact Mass417.11
IUPAC Name1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(N)c2)n1
InChIInChI=1S/C20H21Cl2N5O/c1-20(2,3)16-11-17(27(26-16)13-7-4-6-12(23)10-13)25-19(28)24-15-9-5-8-14(21)18(15)22/h4-11H,23H2,1-3H3,(H2,24,25,28)
InChIKeyLDXAGTHPWDVZFU-UHFFFAOYSA-N
XLogP5.70
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 55.70
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

2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide
CID 46870033
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
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
3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-phenylurea
CID 770920
N-(N1-((Methylcarbamoyl)methyl)-3-tert-butyl-5-pyrazolyl)-N'-(2,3-dichlorophenyl)urea
CID 9800984
1-[2-(4-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-(2,3-dichloro-phenyl)-urea
CID 9802111

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(2,3-dichlorophenyl)urea (CID 10002079) is 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(2,3-dichlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(N)c2)n1.
What is the InChIKey of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is LDXAGTHPWDVZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O/c1-20(2,3)16-11-17(27(26-16)13-7-4-6-12(23)10-13)25-19(28)24-15-9-5-8-14(21)18(15)22/h4-11H,23H2,1-3H3,(H2,24,25,28).
What are the key properties of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?
1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 418.33 g/mol, XLogP of 5.70, 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-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 10002079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).