[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea

C13H14ClN5O — CID 6909076

IUPAC[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=N/NC(N)=O
InChIInChI=1S/C13H14ClN5O/c1-9-11(7-16-17-13(15)20)12(14)19(18-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H3,15,17,20)/b16-7+
InChIKeyFEXZKFUOMOSTHT-FRKPEAEDSA-N
MW291.74 g/mol
LogP1.90
Rot. Bonds4

About [(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea

[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea (PubChem CID 6909076) has the molecular formula C13H14ClN5O and a molecular weight of 291.74 g/mol. Its IUPAC name is [(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
PubChem CID6909076
Molecular FormulaC13H14ClN5O
Molecular Weight291.74 g/mol
Exact Mass291.09
IUPAC Name[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=N/NC(N)=O
InChIInChI=1S/C13H14ClN5O/c1-9-11(7-16-17-13(15)20)12(14)19(18-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H3,15,17,20)/b16-7+
InChIKeyFEXZKFUOMOSTHT-FRKPEAEDSA-N
XLogP1.90
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]carbamate
CID 6909082
[[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea
CID 2690830
N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179636
N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026544
N'-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]oxamide
CID 2635604
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175162
N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316254
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 5137601
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2654622
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 5151953
N-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-fluorobenzamide
CID 9235281
4-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-3,5,6-trichloropyridine-2-carboxylic acid
CID 25379440

Frequently Asked Questions

What is the IUPAC name of [(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea?
The IUPAC name of [(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea (CID 6909076) is [(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea.
What is the SMILES notation for [(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea?
The canonical SMILES for [(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea is Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/NC(N)=O.
What is the InChIKey of [(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea?
The InChIKey is FEXZKFUOMOSTHT-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H14ClN5O/c1-9-11(7-16-17-13(15)20)12(14)19(18-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H3,15,17,20)/b16-7+.
What are the key properties of [(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea?
[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea has a molecular weight of 291.74 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea is sourced from PubChem (CID 6909076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).