3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H18Cl2N4O2 — CID 2962217

IUPAC3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1ccccc1Cn1ccc(NC(=O)C2CC(c3ccc(Cl)c(Cl)c3)=NO2)n1
InChIInChI=1S/C21H18Cl2N4O2/c1-13-4-2-3-5-15(13)12-27-9-8-20(25-27)24-21(28)19-11-18(26-29-19)14-6-7-16(22)17(23)10-14/h2-10,19H,11-12H2,1H3,(H,24,25,28)
InChIKeyMQBRGSGWBCNKRG-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.68
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 2962217) has the molecular formula C21H18Cl2N4O2 and a molecular weight of 429.31 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID2962217
Molecular FormulaC21H18Cl2N4O2
Molecular Weight429.31 g/mol
Exact Mass428.08
IUPAC Name3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1ccccc1Cn1ccc(NC(=O)C2CC(c3ccc(Cl)c(Cl)c3)=NO2)n1
InChIInChI=1S/C21H18Cl2N4O2/c1-13-4-2-3-5-15(13)12-27-9-8-20(25-27)24-21(28)19-11-18(26-29-19)14-6-7-16(22)17(23)10-14/h2-10,19H,11-12H2,1H3,(H,24,25,28)
InChIKeyMQBRGSGWBCNKRG-UHFFFAOYSA-N
XLogP4.68
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 2962217) is 3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1ccccc1Cn1ccc(NC(=O)C2CC(c3ccc(Cl)c(Cl)c3)=NO2)n1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is MQBRGSGWBCNKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O2/c1-13-4-2-3-5-15(13)12-27-9-8-20(25-27)24-21(28)19-11-18(26-29-19)14-6-7-16(22)17(23)10-14/h2-10,19H,11-12H2,1H3,(H,24,25,28).
What are the key properties of 3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 429.31 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 2962217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).