(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)iminourea

C11H11N5O2 — CID 135888497

IUPAC(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)iminourea
SMILESCn1[nH]c(-c2ccccc2)c(/N=N/C(N)=O)c1=O
InChIInChI=1S/C11H11N5O2/c1-16-10(17)9(13-14-11(12)18)8(15-16)7-5-3-2-4-6-7/h2-6,15H,1H3,(H2,12,18)/b14-13+
InChIKeyCFSUKVRGHMRLEG-BUHFOSPRSA-N
MW245.24 g/mol
LogP1.54
Rot. Bonds2

About (2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)iminourea

(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)iminourea (PubChem CID 135888497) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is (2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)iminourea.

Molecular Properties

Compound Name(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)iminourea
PubChem CID135888497
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)iminourea
SMILESCn1[nH]c(-c2ccccc2)c(/N=N/C(N)=O)c1=O
InChIInChI=1S/C11H11N5O2/c1-16-10(17)9(13-14-11(12)18)8(15-16)7-5-3-2-4-6-7/h2-6,15H,1H3,(H2,12,18)/b14-13+
InChIKeyCFSUKVRGHMRLEG-BUHFOSPRSA-N
XLogP1.54
TPSA105.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid
CID 166597262
(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)iminourea
CID 137309994
2,4-dimethyl-5-phenyl-1H-pyrazol-3-one
CID 10899399
2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile
CID 15145032
5-amino-2-methyl-4-phenyldiazenyl-1H-pyrazol-3-one
CID 1494897
N-[4-[(2-carbamothioyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]acetamide
CID 1103535
[2-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-2-oxoethyl]-triphenylphosphanium
CID 10719372
ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 3109345
2,5-diphenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-1H-pyrazol-3-one
CID 3109349
4-[(2-methoxyphenyl)diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 5238721
4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 163347408
4-[(4-chlorophenyl)diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 3109320

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)iminourea?
The IUPAC name of (2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)iminourea (CID 135888497) is (2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)iminourea.
What is the SMILES notation for (2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)iminourea?
The canonical SMILES for (2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)iminourea is Cn1[nH]c(-c2ccccc2)c(/N=N/C(N)=O)c1=O.
What is the InChIKey of (2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)iminourea?
The InChIKey is CFSUKVRGHMRLEG-BUHFOSPRSA-N. The full InChI is InChI=1S/C11H11N5O2/c1-16-10(17)9(13-14-11(12)18)8(15-16)7-5-3-2-4-6-7/h2-6,15H,1H3,(H2,12,18)/b14-13+.
What are the key properties of (2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)iminourea?
(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)iminourea has a molecular weight of 245.24 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)iminourea is sourced from PubChem (CID 135888497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).