3-(2-chlorophenyl)-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2-oxazole-4-carboxamide

C21H15ClFN5O2 — CID 135878454

IUPAC3-(2-chlorophenyl)-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N/N=C\c1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C21H15ClFN5O2/c1-12-18(20(28-30-12)16-4-2-3-5-17(16)22)21(29)27-25-11-14-10-24-26-19(14)13-6-8-15(23)9-7-13/h2-11H,1H3,(H,24,26)(H,27,29)/b25-11-
InChIKeyBOQVLSFDIVNWEK-GATIEOLUSA-N
MW423.84 g/mol
LogP4.60
Rot. Bonds5

About 3-(2-chlorophenyl)-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 135878454) has the molecular formula C21H15ClFN5O2 and a molecular weight of 423.84 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID135878454
Molecular FormulaC21H15ClFN5O2
Molecular Weight423.84 g/mol
Exact Mass423.09
IUPAC Name3-(2-chlorophenyl)-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N/N=C\c1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C21H15ClFN5O2/c1-12-18(20(28-30-12)16-4-2-3-5-17(16)22)21(29)27-25-11-14-10-24-26-19(14)13-6-8-15(23)9-7-13/h2-11H,1H3,(H,24,26)(H,27,29)/b25-11-
InChIKeyBOQVLSFDIVNWEK-GATIEOLUSA-N
XLogP4.60
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.84
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methylthiophene-3-carboxamide
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N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
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3-(2-chlorophenyl)-N-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
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N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]naphthalene-2-carboxamide
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4-bromo-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135892472
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CID 2731141

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2-oxazole-4-carboxamide (CID 135878454) is 3-(2-chlorophenyl)-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)N/N=C\c1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is BOQVLSFDIVNWEK-GATIEOLUSA-N. The full InChI is InChI=1S/C21H15ClFN5O2/c1-12-18(20(28-30-12)16-4-2-3-5-17(16)22)21(29)27-25-11-14-10-24-26-19(14)13-6-8-15(23)9-7-13/h2-11H,1H3,(H,24,26)(H,27,29)/b25-11-.
What are the key properties of 3-(2-chlorophenyl)-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 423.84 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 135878454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).