N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

C20H22Cl2N4O2 — CID 5308125

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(CC(C)C)on1
InChIInChI=1S/C20H22Cl2N4O2/c1-11(2)7-15-9-18(25-28-15)20(27)23-19-12(3)24-26(13(19)4)10-14-5-6-16(21)17(22)8-14/h5-6,8-9,11H,7,10H2,1-4H3,(H,23,27)
InChIKeyXBXPQKCYCQFVCK-UHFFFAOYSA-N
MW421.33 g/mol
LogP5.29
Rot. Bonds6

About N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide (PubChem CID 5308125) has the molecular formula C20H22Cl2N4O2 and a molecular weight of 421.33 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
PubChem CID5308125
Molecular FormulaC20H22Cl2N4O2
Molecular Weight421.33 g/mol
Exact Mass420.11
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(CC(C)C)on1
InChIInChI=1S/C20H22Cl2N4O2/c1-11(2)7-15-9-18(25-28-15)20(27)23-19-12(3)24-26(13(19)4)10-14-5-6-16(21)17(22)8-14/h5-6,8-9,11H,7,10H2,1-4H3,(H,23,27)
InChIKeyXBXPQKCYCQFVCK-UHFFFAOYSA-N
XLogP5.29
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.33
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide (CID 5308125) is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(CC(C)C)on1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide?
The InChIKey is XBXPQKCYCQFVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O2/c1-11(2)7-15-9-18(25-28-15)20(27)23-19-12(3)24-26(13(19)4)10-14-5-6-16(21)17(22)8-14/h5-6,8-9,11H,7,10H2,1-4H3,(H,23,27).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide?
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide has a molecular weight of 421.33 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 5308125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).