1-(4-aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea

C20H23N5O — CID 11759868

IUPAC1-(4-aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(N)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H23N5O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,21H2,1-3H3,(H2,22,23,26)
InChIKeyTVPITQIYXJSBRR-UHFFFAOYSA-N
MW349.44 g/mol
LogP4.40
Rot. Bonds3

About 1-(4-aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea

1-(4-aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea (PubChem CID 11759868) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
PubChem CID11759868
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name1-(4-aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(N)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H23N5O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,21H2,1-3H3,(H2,22,23,26)
InChIKeyTVPITQIYXJSBRR-UHFFFAOYSA-N
XLogP4.40
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea?
The IUPAC name of 1-(4-aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea (CID 11759868) is 1-(4-aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea?
The canonical SMILES for 1-(4-aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(N)cc2)n(-c2ccccc2)n1.
What is the InChIKey of 1-(4-aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea?
The InChIKey is TVPITQIYXJSBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,21H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-(4-aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea?
1-(4-aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea has a molecular weight of 349.44 g/mol, XLogP of 4.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 11759868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).