[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate

C19H17BrClN5O3 — CID 19294136

IUPAC[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1ccn(COc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C19H17BrClN5O3/c1-11-13(3-2-4-15(11)22)18(23)25-29-19(27)16-7-8-26(24-16)10-28-17-6-5-12(20)9-14(17)21/h2-9H,10,22H2,1H3,(H2,23,25)
InChIKeyCVXVRTSUDHZFEM-UHFFFAOYSA-N
MW478.73 g/mol
LogP3.70
Rot. Bonds6

About [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate (PubChem CID 19294136) has the molecular formula C19H17BrClN5O3 and a molecular weight of 478.73 g/mol. Its IUPAC name is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate
PubChem CID19294136
Molecular FormulaC19H17BrClN5O3
Molecular Weight478.73 g/mol
Exact Mass477.02
IUPAC Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1ccn(COc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C19H17BrClN5O3/c1-11-13(3-2-4-15(11)22)18(23)25-29-19(27)16-7-8-26(24-16)10-28-17-6-5-12(20)9-14(17)21/h2-9H,10,22H2,1H3,(H2,23,25)
InChIKeyCVXVRTSUDHZFEM-UHFFFAOYSA-N
XLogP3.70
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.73
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate
CID 19294137
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
CID 19274648
1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbohydrazide
CID 7017684
1-[(4-bromo-2-chlorophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274760
1-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19274911
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 19393571
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19274844
[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19472855
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278705
methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate
CID 7017513
methyl 2-[[4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19402432
(4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19290847

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate?
The IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate (CID 19294136) is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate?
The canonical SMILES for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate is Cc1c(N)cccc1/C(N)=N/OC(=O)c1ccn(COc2ccc(Br)cc2Cl)n1.
What is the InChIKey of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate?
The InChIKey is CVXVRTSUDHZFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN5O3/c1-11-13(3-2-4-15(11)22)18(23)25-29-19(27)16-7-8-26(24-16)10-28-17-6-5-12(20)9-14(17)21/h2-9H,10,22H2,1H3,(H2,23,25).
What are the key properties of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate?
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate has a molecular weight of 478.73 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 19294136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).