3-(4-chlorophenyl)-N-(4-cyano-1-methylpyrazol-5-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C15H12ClN5O2 — CID 3158127

IUPAC3-(4-chlorophenyl)-N-(4-cyano-1-methylpyrazol-5-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCn1ncc(C#N)c1NC(=O)C1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C15H12ClN5O2/c1-21-14(10(7-17)8-18-21)19-15(22)13-6-12(20-23-13)9-2-4-11(16)5-3-9/h2-5,8,13H,6H2,1H3,(H,19,22)
InChIKeyBVVDNVJWDQLKET-UHFFFAOYSA-N
MW329.75 g/mol
LogP2.08
Rot. Bonds3

About 3-(4-chlorophenyl)-N-(4-cyano-1-methylpyrazol-5-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(4-chlorophenyl)-N-(4-cyano-1-methylpyrazol-5-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 3158127) has the molecular formula C15H12ClN5O2 and a molecular weight of 329.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(4-cyano-1-methylpyrazol-5-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(4-cyano-1-methylpyrazol-5-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID3158127
Molecular FormulaC15H12ClN5O2
Molecular Weight329.75 g/mol
Exact Mass329.07
IUPAC Name3-(4-chlorophenyl)-N-(4-cyano-1-methylpyrazol-5-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCn1ncc(C#N)c1NC(=O)C1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C15H12ClN5O2/c1-21-14(10(7-17)8-18-21)19-15(22)13-6-12(20-23-13)9-2-4-11(16)5-3-9/h2-5,8,13H,6H2,1H3,(H,19,22)
InChIKeyBVVDNVJWDQLKET-UHFFFAOYSA-N
XLogP2.08
TPSA92.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(4-cyano-1-methylpyrazol-5-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(4-cyano-1-methylpyrazol-5-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 3158127) is 3-(4-chlorophenyl)-N-(4-cyano-1-methylpyrazol-5-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(4-cyano-1-methylpyrazol-5-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(4-cyano-1-methylpyrazol-5-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is Cn1ncc(C#N)c1NC(=O)C1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(4-cyano-1-methylpyrazol-5-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is BVVDNVJWDQLKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O2/c1-21-14(10(7-17)8-18-21)19-15(22)13-6-12(20-23-13)9-2-4-11(16)5-3-9/h2-5,8,13H,6H2,1H3,(H,19,22).
What are the key properties of 3-(4-chlorophenyl)-N-(4-cyano-1-methylpyrazol-5-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(4-chlorophenyl)-N-(4-cyano-1-methylpyrazol-5-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 329.75 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(4-cyano-1-methylpyrazol-5-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 3158127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).