[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea

C12H12ClN5O — CID 6875419

IUPAC[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(N)=O
InChIInChI=1S/C12H12ClN5O/c1-8-10(7-15-16-12(14)19)11(13)18(17-8)9-5-3-2-4-6-9/h2-7H,1H3,(H3,14,16,19)/b15-7+
InChIKeyQHHDZAURNWFGDT-VIZOYTHASA-N
MW277.72 g/mol
LogP1.84
Rot. Bonds3

About [(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea

[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea (PubChem CID 6875419) has the molecular formula C12H12ClN5O and a molecular weight of 277.72 g/mol. Its IUPAC name is [(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea
PubChem CID6875419
Molecular FormulaC12H12ClN5O
Molecular Weight277.72 g/mol
Exact Mass277.07
IUPAC Name[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(N)=O
InChIInChI=1S/C12H12ClN5O/c1-8-10(7-15-16-12(14)19)11(13)18(17-8)9-5-3-2-4-6-9/h2-7H,1H3,(H3,14,16,19)/b15-7+
InChIKeyQHHDZAURNWFGDT-VIZOYTHASA-N
XLogP1.84
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 51.84
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

1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 6901649
4-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 6904960
tert-butyl N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate
CID 6420883
5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6483733
3-{(2E)-2-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl}-1,2,4-triazin-5(4H)-one
CID 135454363
5-chloro-4-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole
CID 4962775
1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea
CID 6902783
1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 6902821
ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate
CID 6902840
ethyl N-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate
CID 6903983
4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 6905120
5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde N-methylthiosemicarbazone
CID 9564687

Frequently Asked Questions

What is the IUPAC name of [(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea?
The IUPAC name of [(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea (CID 6875419) is [(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea.
What is the SMILES notation for [(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea?
The canonical SMILES for [(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(N)=O.
What is the InChIKey of [(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea?
The InChIKey is QHHDZAURNWFGDT-VIZOYTHASA-N. The full InChI is InChI=1S/C12H12ClN5O/c1-8-10(7-15-16-12(14)19)11(13)18(17-8)9-5-3-2-4-6-9/h2-7H,1H3,(H3,14,16,19)/b15-7+.
What are the key properties of [(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea?
[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea has a molecular weight of 277.72 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea is sourced from PubChem (CID 6875419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).