1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea

C20H23N5O — CID 10915062

IUPAC1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(N)c2)n1
InChIInChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
InChIKeyDHNYNLNKNQJSHF-UHFFFAOYSA-N
MW349.44 g/mol
LogP4.40
Rot. Bonds3

About 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea

1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea (PubChem CID 10915062) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
PubChem CID10915062
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(N)c2)n1
InChIInChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
InChIKeyDHNYNLNKNQJSHF-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': '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-phenylurea?
The IUPAC name of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea (CID 10915062) is 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea?
The canonical SMILES for 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea is CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(N)c2)n1.
What is the InChIKey of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea?
The InChIKey is DHNYNLNKNQJSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea?
1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea 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-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea is sourced from PubChem (CID 10915062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).