4-cyano-5-(2,4-dichlorophenyl)-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide

C16H11Cl2N5O3 — CID 118518172

IUPAC4-cyano-5-(2,4-dichlorophenyl)-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide
SMILESCc1c(NC(=O)c2noc(-c3ccc(Cl)cc3Cl)c2C#N)c(=O)[nH]n1C
InChIInChI=1S/C16H11Cl2N5O3/c1-7-12(16(25)21-23(7)2)20-15(24)13-10(6-19)14(26-22-13)9-4-3-8(17)5-11(9)18/h3-5H,1-2H3,(H,20,24)(H,21,25)
InChIKeySCLQILNXELPRDH-UHFFFAOYSA-N
MW392.20 g/mol
LogP3.11
Rot. Bonds3

About 4-cyano-5-(2,4-dichlorophenyl)-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide

4-cyano-5-(2,4-dichlorophenyl)-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide (PubChem CID 118518172) has the molecular formula C16H11Cl2N5O3 and a molecular weight of 392.20 g/mol. Its IUPAC name is 4-cyano-5-(2,4-dichlorophenyl)-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-cyano-5-(2,4-dichlorophenyl)-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide
PubChem CID118518172
Molecular FormulaC16H11Cl2N5O3
Molecular Weight392.20 g/mol
Exact Mass391.02
IUPAC Name4-cyano-5-(2,4-dichlorophenyl)-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide
SMILESCc1c(NC(=O)c2noc(-c3ccc(Cl)cc3Cl)c2C#N)c(=O)[nH]n1C
InChIInChI=1S/C16H11Cl2N5O3/c1-7-12(16(25)21-23(7)2)20-15(24)13-10(6-19)14(26-22-13)9-4-3-8(17)5-11(9)18/h3-5H,1-2H3,(H,20,24)(H,21,25)
InChIKeySCLQILNXELPRDH-UHFFFAOYSA-N
XLogP3.11
TPSA116.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-(2,4-dichlorophenyl)-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-cyano-5-(2,4-dichlorophenyl)-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide (CID 118518172) is 4-cyano-5-(2,4-dichlorophenyl)-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-cyano-5-(2,4-dichlorophenyl)-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-cyano-5-(2,4-dichlorophenyl)-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide is Cc1c(NC(=O)c2noc(-c3ccc(Cl)cc3Cl)c2C#N)c(=O)[nH]n1C.
What is the InChIKey of 4-cyano-5-(2,4-dichlorophenyl)-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is SCLQILNXELPRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N5O3/c1-7-12(16(25)21-23(7)2)20-15(24)13-10(6-19)14(26-22-13)9-4-3-8(17)5-11(9)18/h3-5H,1-2H3,(H,20,24)(H,21,25).
What are the key properties of 4-cyano-5-(2,4-dichlorophenyl)-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide?
4-cyano-5-(2,4-dichlorophenyl)-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 392.20 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-(2,4-dichlorophenyl)-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118518172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).