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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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).