[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate

C21H22ClN5O3 — CID 19294137

IUPAC[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate
SMILESCc1cc(OCn2ccc(C(=O)O/N=C(\N)c3cccc(N)c3C)n2)cc(C)c1Cl
InChIInChI=1S/C21H22ClN5O3/c1-12-9-15(10-13(2)19(12)22)29-11-27-8-7-18(25-27)21(28)30-26-20(24)16-5-4-6-17(23)14(16)3/h4-10H,11,23H2,1-3H3,(H2,24,26)
InChIKeyPJGCCMREOGEGKU-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.56
Rot. Bonds6

About [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate (PubChem CID 19294137) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate
PubChem CID19294137
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate
SMILESCc1cc(OCn2ccc(C(=O)O/N=C(\N)c3cccc(N)c3C)n2)cc(C)c1Cl
InChIInChI=1S/C21H22ClN5O3/c1-12-9-15(10-13(2)19(12)22)29-11-27-8-7-18(25-27)21(28)30-26-20(24)16-5-4-6-17(23)14(16)3/h4-10H,11,23H2,1-3H3,(H2,24,26)
InChIKeyPJGCCMREOGEGKU-UHFFFAOYSA-N
XLogP3.56
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.56
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-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate
CID 19294136
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
CID 19275232
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 4862750
[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472896
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate
CID 19298429
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 19293902
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate
CID 19294017
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19275265
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[2-(diethylamino)ethyl]pyrazole-3-carboxamide
CID 19275493
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19275315
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19581523
1-[(3,5-dimethylphenoxy)methyl]-N-(2,6-dimethylphenyl)pyrazole-3-carboxamide
CID 19276149

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate?
The IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate (CID 19294137) is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate?
The canonical SMILES for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate is Cc1cc(OCn2ccc(C(=O)O/N=C(\N)c3cccc(N)c3C)n2)cc(C)c1Cl.
What is the InChIKey of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate?
The InChIKey is PJGCCMREOGEGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-12-9-15(10-13(2)19(12)22)29-11-27-8-7-18(25-27)21(28)30-26-20(24)16-5-4-6-17(23)14(16)3/h4-10H,11,23H2,1-3H3,(H2,24,26).
What are the key properties of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate?
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate has a molecular weight of 427.89 g/mol, XLogP of 3.56, 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-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 19294137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).