[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate

C15H16ClFN4O2 — CID 19291905

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1nn(CCC(=O)O/N=C(\N)c2ccc(F)cc2)c(C)c1Cl
InChIInChI=1S/C15H16ClFN4O2/c1-9-14(16)10(2)21(19-9)8-7-13(22)23-20-15(18)11-3-5-12(17)6-4-11/h3-6H,7-8H2,1-2H3,(H2,18,20)
InChIKeyWZPPOVJTEBZLOO-UHFFFAOYSA-N
MW338.77 g/mol
LogP2.55
Rot. Bonds5

About [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 19291905) has the molecular formula C15H16ClFN4O2 and a molecular weight of 338.77 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID19291905
Molecular FormulaC15H16ClFN4O2
Molecular Weight338.77 g/mol
Exact Mass338.09
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1nn(CCC(=O)O/N=C(\N)c2ccc(F)cc2)c(C)c1Cl
InChIInChI=1S/C15H16ClFN4O2/c1-9-14(16)10(2)21(19-9)8-7-13(22)23-20-15(18)11-3-5-12(17)6-4-11/h3-6H,7-8H2,1-2H3,(H2,18,20)
InChIKeyWZPPOVJTEBZLOO-UHFFFAOYSA-N
XLogP2.55
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 62129863
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-chloroacetate
CID 7363991
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 19291885
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 19298406
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19291796
(4-chloro-3,5-dimethylpyrazol-1-yl)-(4-fluorophenyl)methanone
CID 674648
4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethoxy]benzohydrazide
CID 63577103
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chlorobenzoate
CID 19292058
methyl 2-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]acetate
CID 19543793
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-oxopropanoate
CID 19292023
1-(benzotriazol-1-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one
CID 15943599
4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarboximidamide
CID 62129186

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate (CID 19291905) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate is Cc1nn(CCC(=O)O/N=C(\N)c2ccc(F)cc2)c(C)c1Cl.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is WZPPOVJTEBZLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O2/c1-9-14(16)10(2)21(19-9)8-7-13(22)23-20-15(18)11-3-5-12(17)6-4-11/h3-6H,7-8H2,1-2H3,(H2,18,20).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 338.77 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 19291905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).