1-amino-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]urea

C12H15N5O2 — CID 86766204

IUPAC1-amino-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]urea
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1CNC(=O)NN
InChIInChI=1S/C12H15N5O2/c1-8-10(7-14-12(19)15-13)11(18)17(16-8)9-5-3-2-4-6-9/h2-6,16H,7,13H2,1H3,(H2,14,15,19)
InChIKeyYAQKPFAJZKTAAS-UHFFFAOYSA-N
MW261.29 g/mol
LogP0.15
Rot. Bonds3

About 1-amino-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]urea

1-amino-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]urea (PubChem CID 86766204) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-amino-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-amino-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]urea
PubChem CID86766204
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name1-amino-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]urea
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1CNC(=O)NN
InChIInChI=1S/C12H15N5O2/c1-8-10(7-14-12(19)15-13)11(18)17(16-8)9-5-3-2-4-6-9/h2-6,16H,7,13H2,1H3,(H2,14,15,19)
InChIKeyYAQKPFAJZKTAAS-UHFFFAOYSA-N
XLogP0.15
TPSA104.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]urea?
The IUPAC name of 1-amino-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]urea (CID 86766204) is 1-amino-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-amino-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-amino-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]urea is Cc1[nH]n(-c2ccccc2)c(=O)c1CNC(=O)NN.
What is the InChIKey of 1-amino-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]urea?
The InChIKey is YAQKPFAJZKTAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-8-10(7-14-12(19)15-13)11(18)17(16-8)9-5-3-2-4-6-9/h2-6,16H,7,13H2,1H3,(H2,14,15,19).
What are the key properties of 1-amino-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]urea?
1-amino-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]urea has a molecular weight of 261.29 g/mol, XLogP of 0.15, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]urea is sourced from PubChem (CID 86766204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).