[(E)-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino] 2-chloropyridine-3-carboxylate

C18H14ClFN4O3 — CID 172930058

IUPAC[(E)-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino] 2-chloropyridine-3-carboxylate
SMILESCc1nn(C)c(Oc2cccc(F)c2)c1/C=N/OC(=O)c1cccnc1Cl
InChIInChI=1S/C18H14ClFN4O3/c1-11-15(10-22-27-18(25)14-7-4-8-21-16(14)19)17(24(2)23-11)26-13-6-3-5-12(20)9-13/h3-10H,1-2H3/b22-10+
InChIKeyXMIAWOQJNFUJKG-LSHDLFTRSA-N
MW388.79 g/mol
LogP3.90
Rot. Bonds5

About [(E)-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino] 2-chloropyridine-3-carboxylate

[(E)-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino] 2-chloropyridine-3-carboxylate (PubChem CID 172930058) has the molecular formula C18H14ClFN4O3 and a molecular weight of 388.79 g/mol. Its IUPAC name is [(E)-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(E)-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino] 2-chloropyridine-3-carboxylate
PubChem CID172930058
Molecular FormulaC18H14ClFN4O3
Molecular Weight388.79 g/mol
Exact Mass388.07
IUPAC Name[(E)-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino] 2-chloropyridine-3-carboxylate
SMILESCc1nn(C)c(Oc2cccc(F)c2)c1/C=N/OC(=O)c1cccnc1Cl
InChIInChI=1S/C18H14ClFN4O3/c1-11-15(10-22-27-18(25)14-7-4-8-21-16(14)19)17(24(2)23-11)26-13-6-3-5-12(20)9-13/h3-10H,1-2H3/b22-10+
InChIKeyXMIAWOQJNFUJKG-LSHDLFTRSA-N
XLogP3.90
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.79
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino] 2-chloropyridine-3-carboxylate?
The IUPAC name of [(E)-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino] 2-chloropyridine-3-carboxylate (CID 172930058) is [(E)-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [(E)-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [(E)-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino] 2-chloropyridine-3-carboxylate is Cc1nn(C)c(Oc2cccc(F)c2)c1/C=N/OC(=O)c1cccnc1Cl.
What is the InChIKey of [(E)-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino] 2-chloropyridine-3-carboxylate?
The InChIKey is XMIAWOQJNFUJKG-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H14ClFN4O3/c1-11-15(10-22-27-18(25)14-7-4-8-21-16(14)19)17(24(2)23-11)26-13-6-3-5-12(20)9-13/h3-10H,1-2H3/b22-10+.
What are the key properties of [(E)-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino] 2-chloropyridine-3-carboxylate?
[(E)-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino] 2-chloropyridine-3-carboxylate has a molecular weight of 388.79 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 172930058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).