[[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea

C13H12Cl3N5O — CID 2690830

IUPAC[[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1C=NNC(N)=O
InChIInChI=1S/C13H12Cl3N5O/c1-7-8(5-18-19-13(17)22)12(16)21(20-7)6-9-10(14)3-2-4-11(9)15/h2-5H,6H2,1H3,(H3,17,19,22)
InChIKeyDDZCMTOTDFJNOT-UHFFFAOYSA-N
MW360.63 g/mol
LogP3.20
Rot. Bonds4

About [[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea

[[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea (PubChem CID 2690830) has the molecular formula C13H12Cl3N5O and a molecular weight of 360.63 g/mol. Its IUPAC name is [[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea.

Molecular Properties

Compound Name[[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea
PubChem CID2690830
Molecular FormulaC13H12Cl3N5O
Molecular Weight360.63 g/mol
Exact Mass359.01
IUPAC Name[[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1C=NNC(N)=O
InChIInChI=1S/C13H12Cl3N5O/c1-7-8(5-18-19-13(17)22)12(16)21(20-7)6-9-10(14)3-2-4-11(9)15/h2-5H,6H2,1H3,(H3,17,19,22)
InChIKeyDDZCMTOTDFJNOT-UHFFFAOYSA-N
XLogP3.20
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.63
LogP ≤ 53.20
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

[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
CID 6909076
N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 78820089
4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide
CID 9071256
ethyl N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]carbamate
CID 6909082
N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026527
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-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide
CID 9120759
3-chloro-N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]benzamide
CID 9174909
(2-acetamido-2-oxoethyl) 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4841533
N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179636
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 5137601

Frequently Asked Questions

What is the IUPAC name of [[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea?
The IUPAC name of [[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea (CID 2690830) is [[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea.
What is the SMILES notation for [[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea?
The canonical SMILES for [[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea is Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1C=NNC(N)=O.
What is the InChIKey of [[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea?
The InChIKey is DDZCMTOTDFJNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3N5O/c1-7-8(5-18-19-13(17)22)12(16)21(20-7)6-9-10(14)3-2-4-11(9)15/h2-5H,6H2,1H3,(H3,17,19,22).
What are the key properties of [[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea?
[[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea has a molecular weight of 360.63 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea is sourced from PubChem (CID 2690830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).