1-amino-3-phenylurea;2,5-diphenyl-4-(thiophene-2-carbonyl)-1H-pyrazol-3-one

C27H23N5O3S — CID 175414926

IUPAC1-amino-3-phenylurea;2,5-diphenyl-4-(thiophene-2-carbonyl)-1H-pyrazol-3-one
SMILESNNC(=O)Nc1ccccc1.O=C(c1cccs1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C20H14N2O2S.C7H9N3O/c23-19(16-12-7-13-25-16)17-18(14-8-3-1-4-9-14)21-22(20(17)24)15-10-5-2-6-11-15;8-10-7(11)9-6-4-2-1-3-5-6/h1-13,21H;1-5H,8H2,(H2,9,10,11)
InChIKeyUGIZHITUVBTNOB-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.81
Rot. Bonds5

About 1-amino-3-phenylurea;2,5-diphenyl-4-(thiophene-2-carbonyl)-1H-pyrazol-3-one

1-amino-3-phenylurea;2,5-diphenyl-4-(thiophene-2-carbonyl)-1H-pyrazol-3-one (PubChem CID 175414926) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is 1-amino-3-phenylurea;2,5-diphenyl-4-(thiophene-2-carbonyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name1-amino-3-phenylurea;2,5-diphenyl-4-(thiophene-2-carbonyl)-1H-pyrazol-3-one
PubChem CID175414926
Molecular FormulaC27H23N5O3S
Molecular Weight497.58 g/mol
Exact Mass497.15
IUPAC Name1-amino-3-phenylurea;2,5-diphenyl-4-(thiophene-2-carbonyl)-1H-pyrazol-3-one
SMILESNNC(=O)Nc1ccccc1.O=C(c1cccs1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C20H14N2O2S.C7H9N3O/c23-19(16-12-7-13-25-16)17-18(14-8-3-1-4-9-14)21-22(20(17)24)15-10-5-2-6-11-15;8-10-7(11)9-6-4-2-1-3-5-6/h1-13,21H;1-5H,8H2,(H2,9,10,11)
InChIKeyUGIZHITUVBTNOB-UHFFFAOYSA-N
XLogP4.81
TPSA122.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-phenylurea;2,5-diphenyl-4-(thiophene-2-carbonyl)-1H-pyrazol-3-one?
The IUPAC name of 1-amino-3-phenylurea;2,5-diphenyl-4-(thiophene-2-carbonyl)-1H-pyrazol-3-one (CID 175414926) is 1-amino-3-phenylurea;2,5-diphenyl-4-(thiophene-2-carbonyl)-1H-pyrazol-3-one.
What is the SMILES notation for 1-amino-3-phenylurea;2,5-diphenyl-4-(thiophene-2-carbonyl)-1H-pyrazol-3-one?
The canonical SMILES for 1-amino-3-phenylurea;2,5-diphenyl-4-(thiophene-2-carbonyl)-1H-pyrazol-3-one is NNC(=O)Nc1ccccc1.O=C(c1cccs1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 1-amino-3-phenylurea;2,5-diphenyl-4-(thiophene-2-carbonyl)-1H-pyrazol-3-one?
The InChIKey is UGIZHITUVBTNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S.C7H9N3O/c23-19(16-12-7-13-25-16)17-18(14-8-3-1-4-9-14)21-22(20(17)24)15-10-5-2-6-11-15;8-10-7(11)9-6-4-2-1-3-5-6/h1-13,21H;1-5H,8H2,(H2,9,10,11).
What are the key properties of 1-amino-3-phenylurea;2,5-diphenyl-4-(thiophene-2-carbonyl)-1H-pyrazol-3-one?
1-amino-3-phenylurea;2,5-diphenyl-4-(thiophene-2-carbonyl)-1H-pyrazol-3-one has a molecular weight of 497.58 g/mol, XLogP of 4.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-phenylurea;2,5-diphenyl-4-(thiophene-2-carbonyl)-1H-pyrazol-3-one is sourced from PubChem (CID 175414926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).